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CAS 288251-47-8 5-METHYL-1-(4-METHYLPHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 288251-47-8

5-METHYL-1-(4-METHYLPHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID

  • Product code: SSC-130592
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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 288251-47-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

288251-47-8 / 5-methyl-1-(4-methylphenyl)pyrazole-4-carboxylic acid

Standard CAS: 288251-47-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
288251-47-8
Multi CAS
No
Molecular Formula
C12H12N2O2
Molecular Weight
216.240000
Exact Mass
216.089878
InChI
InChI=1S/C12H12N2O2/c1-8-3-5-10(6-4-8)14-9(2)11(7-13-14)12(15)16/h3-7H,1-2H3,(H,15,16)
InChIKey
YLLKMSOYYAPTFG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60
TPSA
55.12

LogP / Solubility

WLOGP
2.19
MLOGP
1.93
XLogP3
2.2
Consensus LogP
2.11
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
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)
-2.49

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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