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CAS 1171985-74-2 1-Benzyl-4-bromo-1H-pyrazol-3-amine molecular structure lightbox
CAS RN: 1171985-74-2

1-Benzyl-4-bromo-1H-pyrazol-3-amine

  • Product code: SSC-017073
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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 1171985-74-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1171985-74-2 / 1-benzyl-4-bromopyrazol-3-amine

1-benzyl-4-bromo-1H-pyrazol-3-amine | 1-benzyl-4-bromopyrazol-3-amine | MFCD09971826

Standard CAS: 1171985-74-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1171985-74-2
Multi CAS
No
Molecular Formula
C10H10BrN3
Molecular Weight
252.110000
Exact Mass
251.005810
SMILES
C1=CC=C(C=C1)CN2C=C(C(=N2)N)Br
InChI
InChI=1S/C10H10BrN3/c11-9-7-14(13-10(9)12)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13)
InChIKey
MBQHMPHNPQNNIW-UHFFFAOYSA-N
Synonyms
1-benzyl-4-bromo-1H-pyrazol-3-amine 1-benzyl-4-bromopyrazol-3-amine MFCD09971826 SCHEMBL25350626 DTXSID801263180

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.88
TPSA
43.84

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
2.2
Consensus LogP
2.16
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64

Drug-likeness / Medicinal Chemistry

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

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