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CAS 1178252-80-6 2-(3-Amino-pyrazol-1-yl)-N,N-dimethyl-acetamide molecular structure lightbox
CAS RN: 1178252-80-6

2-(3-Amino-pyrazol-1-yl)-N,N-dimethyl-acetamide

  • Product code: SSC-017648
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1178252-80-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1178252-80-6 / 2-(3-aminopyrazol-1-yl)-N,N-dimethylacetamide

2-(3-amino-1H-pyrazol-1-yl)-N,N-dimethylacetamide | MFCD12149375 | 2-(3-aminopyrazol-1-yl)-N,N-dimethylacetamide

Standard CAS: 1178252-80-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1178252-80-6
Multi CAS
No
Molecular Formula
C7H12N4O
Molecular Weight
168.200000
Exact Mass
168.101111
SMILES
CN(C)C(=O)CN1C=CC(=N1)N
InChI
InChI=1S/C7H12N4O/c1-10(2)7(12)5-11-4-3-6(8)9-11/h3-4H,5H2,1-2H3,(H2,8,9)
InChIKey
RMGGQGYJERSBJF-UHFFFAOYSA-N
Synonyms
2-(3-amino-1H-pyrazol-1-yl)-N,N-dimethylacetamide MFCD12149375 2-(3-aminopyrazol-1-yl)-N,N-dimethylacetamide 2-(3-aminopyrazol-1-yl)-N,N-dimethyl-acetamide SCHEMBL14676881

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
45.33
TPSA
64.15

LogP / Solubility

WLOGP
-0.45
MLOGP
-0.4
XLogP3
-0.5
Consensus LogP
-0.45
Log S (ESOL)
-0.78
Class (ESOL)
Very soluble
Log S (Ali)
-0.62
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.62
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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