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CAS 1029104-45-7 5-NAPHTHALEN-1-YL-1H-PYRAZOLE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 1029104-45-7

5-NAPHTHALEN-1-YL-1H-PYRAZOLE-3-CARBOXYLIC ACID

  • Product code: SSC-004247
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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 1029104-45-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1029104-45-7 / 3-naphthalen-1-yl-1H-pyrazole-5-carboxylic acid

5-Naphth-1-yl-1H-pyrazole-3-carboxylic acid | 5-Naphthalen-1-yl-1H-pyrazole-3-carboxylic acid | 5-(naphthalen-1-yl)-1H-pyrazole-3-carboxylic acid

Standard CAS: 1029104-45-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1029104-45-7
Multi CAS
Yes
Molecular Formula
C14H10N2O2
Molecular Weight
238.240000
Exact Mass
238.074228
SMILES
C1=CC=C2C(=C1)C=CC=C2C3=NNC(=C3)C(=O)O
InChI
InChI=1S/C14H10N2O2/c17-14(18)13-8-12(15-16-13)11-7-3-5-9-4-1-2-6-10(9)11/h1-8H,(H,15,16)(H,17,18)
InChIKey
SVTCQQLUAZIZIW-UHFFFAOYSA-N
Synonyms
5-Naphth-1-yl-1H-pyrazole-3-carboxylic acid 5-Naphthalen-1-yl-1H-pyrazole-3-carboxylic acid 5-(naphthalen-1-yl)-1H-pyrazole-3-carboxylic acid 3-naphthalen-1-yl-1H-pyrazole-5-carboxylic acid 3-(naphthalen-1-yl)-1H-pyrazole-5-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
68.49
TPSA
65.98

LogP / Solubility

WLOGP
2.93
MLOGP
2.58
XLogP3
3
Consensus LogP
2.84
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.09

Drug-likeness / Medicinal Chemistry

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

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