CAS RN: 119-18-6
5-Oxo-1-phenyl-2-pyrazolin-3-carboxylic acid
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS119-18-6
- Purity/Analytical Methods: >99.0%
119-18-6 / 5-oxo-1-phenyl-4H-pyrazole-3-carboxylic acid
5-Oxo-1-phenyl-2-pyrazoline-3-carboxylic acid | 1-PHENYL-3-CARBOXY-5-PYRAZOLONE | Y2E7CC36BT
Basic Information
CAS
119-18-6
Multi CAS
Yes
Molecular Formula
C10H8N2O3
Molecular Weight
204.180000
Exact Mass
204.053492
SMILES
C1C(=NN(C1=O)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C10H8N2O3/c13-9-6-8(10(14)15)11-12(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)
InChIKey
IMZSHPUSPMOODC-UHFFFAOYSA-N
Synonyms
5-Oxo-1-phenyl-2-pyrazoline-3-carboxylic acid
1-PHENYL-3-CARBOXY-5-PYRAZOLONE
Y2E7CC36BT
DTXSID60152276
RefChem:1056318
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.62
TPSA
69.97
LogP / Solubility
WLOGP
0.86
MLOGP
0.76
XLogP3
0.9
Consensus LogP
0.84
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
Class (SILICOS-IT)
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)
-3.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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