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CAS 1177299-30-7 1-cyclohexyl-1H-pyrazole-4-carboxylic acid molecular structure lightbox
CAS RN: 1177299-30-7

1-cyclohexyl-1H-pyrazole-4-carboxylic acid

  • Product code: SSC-017566
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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 1177299-30-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1177299-30-7 / 1-cyclohexylpyrazole-4-carboxylic acid

1-cyclohexyl-1H-pyrazole-4-carboxylic acid | RefChem:431658 | 845-673-9

Standard CAS: 1177299-30-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1177299-30-7
Multi CAS
No
Molecular Formula
C10H14N2O2
Molecular Weight
194.230000
Exact Mass
194.105528
SMILES
C1CCC(CC1)N2C=C(C=N2)C(=O)O
InChI
InChI=1S/C10H14N2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h6-7,9H,1-5H2,(H,13,14)
InChIKey
YBPYKQCBFDDVMV-UHFFFAOYSA-N
Synonyms
1-cyclohexyl-1H-pyrazole-4-carboxylic acid RefChem:431658 845-673-9 1-cyclohexylpyrazole-4-carboxylic acid MFCD09965722

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.31
TPSA
55.12

LogP / Solubility

WLOGP
2.09
MLOGP
1.84
XLogP3
1.5
Consensus LogP
1.81
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
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)
-2.42

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]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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