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CAS 1251249-98-5 3-bromo-1-(4-fluorophenyl)-1H-pyrazole-5-carboxylic acid molecular structure lightbox
CAS RN: 1251249-98-5

3-bromo-1-(4-fluorophenyl)-1H-pyrazole-5-carboxylic acid

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250428 100mg In stock Shanghai Inquiry
Batchno.20260205 1g In stock Shanghai Inquiry
Batchno.20250222 250mg In stock Shanghai Inquiry
Batchno.20250105 5g Out of stock Inquiry
  • Product code: starshine_CAS1251249-98-5
  • Purity/Analytical Methods: >99.0%
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1251249-98-5 / 3-bromo-1-(4-fluorophenyl)pyrazole-5-carboxylic acid

Standard CAS: 1251249-98-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1251249-98-5
Multi CAS
No
Molecular Formula
C10H6BrFN2O2
Molecular Weight
285.070000
Exact Mass
283.959670
SMILES
C1=CC(=CC=C1N2C(=CC(=N2)Br)C(=O)O)F
InChI
InChI=1S/C10H6BrFN2O2/c11-9-5-8(10(15)16)14(13-9)7-3-1-6(12)2-4-7/h1-5H,(H,15,16)
InChIKey
MLNXUKVJHGFLCU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.18
TPSA
55.12

LogP / Solubility

WLOGP
2.47
MLOGP
2.19
XLogP3
2.9
Consensus LogP
2.52
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-2.7

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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