CAS RN: 115315-95-2
ethyl 1-phenyl-1H-pyrazole-3-carboxylate
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS115315-95-2
- Purity/Analytical Methods: >99.0%
115315-95-2 / ethyl 1-phenylpyrazole-3-carboxylate
Ethyl 1-phenyl-1H-pyrazole-3-carboxylate | 1H-Pyrazole-3-carboxylic acid, 1-phenyl-, ethyl ester | DTXSID80423718
Basic Information
CAS
115315-95-2
Multi CAS
No
Molecular Formula
C12H12N2O2
Molecular Weight
216.240000
Exact Mass
216.089878
SMILES
CCOC(=O)C1=NN(C=C1)C2=CC=CC=C2
InChI
InChI=1S/C12H12N2O2/c1-2-16-12(15)11-8-9-14(13-11)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKey
HNQSUSPWELMLBU-UHFFFAOYSA-N
Synonyms
Ethyl 1-phenyl-1H-pyrazole-3-carboxylate
1H-Pyrazole-3-carboxylic acid, 1-phenyl-, ethyl ester
DTXSID80423718
RefChem:138492
DTXCID00374556
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
59.52
TPSA
44.12
LogP / Solubility
WLOGP
2.05
MLOGP
1.81
XLogP3
2.4
Consensus LogP
2.09
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
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)
-2.58
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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