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CAS 119741-57-0 ethyl 5-cyano-1H-pyrazole-4-carboxylate molecular structure lightbox
CAS RN: 119741-57-0

ethyl 5-cyano-1H-pyrazole-4-carboxylate

  • Product code: SSC-020486
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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: 1g
  • 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 119741-57-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

119741-57-0 / ethyl 5-cyano-1H-pyrazole-4-carboxylate

ethyl 5-cyano-1H-pyrazole-4-carboxylate | DTXSID50558208 | RefChem:344332

Standard CAS: 119741-57-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
119741-57-0
Multi CAS
No
Molecular Formula
C7H7N3O2
Molecular Weight
165.150000
Exact Mass
165.053826
SMILES
CCOC(=O)C1=C(NN=C1)C#N
InChI
InChI=1S/C7H7N3O2/c1-2-12-7(11)5-4-9-10-6(5)3-8/h4H,2H2,1H3,(H,9,10)
InChIKey
YIFOMNFBIJFEFH-UHFFFAOYSA-N
Synonyms
ethyl 5-cyano-1H-pyrazole-4-carboxylate DTXSID50558208 RefChem:344332 DTXCID90508989 821-092-6

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
39.26
TPSA
78.77

LogP / Solubility

WLOGP
0.46
MLOGP
0.4
XLogP3
0.5
Consensus LogP
0.45
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-1.24
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.35
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
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)
-3.4

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] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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