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CAS 905590-04-7 1-Benzyl-5-phenyl-1H-pyrazole-4-carboxylic Acid molecular structure lightbox
CAS RN: 905590-04-7

1-Benzyl-5-phenyl-1H-pyrazole-4-carboxylic Acid

  • Product code: SSC-203092
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.25g, 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 905590-04-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 5 In Stock Shenzhen Inquiry
0.25g ≥95% 3 In Stock Beijing Inquiry
0.1g ≥95% 2 In Stock Shanghai Inquiry

905590-04-7 / 1-benzyl-5-phenylpyrazole-4-carboxylic acid

Standard CAS: 905590-04-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
905590-04-7
Multi CAS
No
Molecular Formula
C17H14N2O2
Molecular Weight
278.300000
Exact Mass
278.105528
InChI
InChI=1S/C17H14N2O2/c20-17(21)15-11-18-19(12-13-7-3-1-4-8-13)16(15)14-9-5-2-6-10-14/h1-11H,12H2,(H,20,21)
InChIKey
NASTYGSNQOILSK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
80.17
TPSA
55.12

LogP / Solubility

WLOGP
3.3
MLOGP
2.91
XLogP3
3
Consensus LogP
3.07
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly 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)
-2.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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