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CAS 1001755-12-9 1-(4-BROMO-PYRAZOL-1-YLMETHYL)-1 H-PYRAZOLE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 1001755-12-9

1-(4-BROMO-PYRAZOL-1-YLMETHYL)-1 H-PYRAZOLE-3-CARBOXYLIC ACID

  • Product code: SSC-000584
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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 1001755-12-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞95% 0 Out of Stock Beijing Inquiry

1001755-12-9 / 1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxylic acid

1-[(4-bromo-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carboxylic acid | MFCD04049359 | 1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxylic Acid

Standard CAS: 1001755-12-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1001755-12-9
Multi CAS
No
Molecular Formula
C8H7BrN4O2
Molecular Weight
271.070000
Exact Mass
269.975240
SMILES
C1=CN(N=C1C(=O)O)CN2C=C(C=N2)Br
InChI
InChI=1S/C8H7BrN4O2/c9-6-3-10-13(4-6)5-12-2-1-7(11-12)8(14)15/h1-4H,5H2,(H,14,15)
InChIKey
JDEUMWYKPZZSPX-UHFFFAOYSA-N
Synonyms
1-[(4-bromo-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carboxylic acid MFCD04049359 1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxylic Acid 1-((4-Bromo-1H-pyrazol-1-yl)methyl)-1H-pyrazole-3-carboxylic acid 1-(4-bromo-pyrazol-1-ylmethyl)-1 h-pyrazole-3-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
54.51
TPSA
72.94

LogP / Solubility

WLOGP
1.05
MLOGP
0.93
XLogP3
0.9
Consensus LogP
0.96
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
Class (SILICOS-IT)
Moderately 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)
-3.63

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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