[1-(3-chlorophenyl)-3-phenylpyrazol-5-yl] thiophene-2-carboxylate

C20H13ClN2O2S — CID 42726947

IUPAC[1-(3-chlorophenyl)-3-phenylpyrazol-5-yl] thiophene-2-carboxylate
SMILESO=C(Oc1cc(-c2ccccc2)nn1-c1cccc(Cl)c1)c1cccs1
InChIInChI=1S/C20H13ClN2O2S/c21-15-8-4-9-16(12-15)23-19(25-20(24)18-10-5-11-26-18)13-17(22-23)14-6-2-1-3-7-14/h1-13H
InChIKeyJXCBFVMGIKZWBW-UHFFFAOYSA-N
MW380.86 g/mol
LogP5.47
Rot. Bonds4

About [1-(3-chlorophenyl)-3-phenylpyrazol-5-yl] thiophene-2-carboxylate

[1-(3-chlorophenyl)-3-phenylpyrazol-5-yl] thiophene-2-carboxylate (PubChem CID 42726947) has the molecular formula C20H13ClN2O2S and a molecular weight of 380.86 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-3-phenylpyrazol-5-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-3-phenylpyrazol-5-yl] thiophene-2-carboxylate
PubChem CID42726947
Molecular FormulaC20H13ClN2O2S
Molecular Weight380.86 g/mol
Exact Mass380.04
IUPAC Name[1-(3-chlorophenyl)-3-phenylpyrazol-5-yl] thiophene-2-carboxylate
SMILESO=C(Oc1cc(-c2ccccc2)nn1-c1cccc(Cl)c1)c1cccs1
InChIInChI=1S/C20H13ClN2O2S/c21-15-8-4-9-16(12-15)23-19(25-20(24)18-10-5-11-26-18)13-17(22-23)14-6-2-1-3-7-14/h1-13H
InChIKeyJXCBFVMGIKZWBW-UHFFFAOYSA-N
XLogP5.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.86
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1,3-diphenylpyrazol-5-yl) 4-methylbenzoate
CID 42726766
N-[3-(3-chlorophenyl)-1-phenylpyrazol-5-yl]-2-phenoxyacetamide
CID 50802676
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzoate
CID 1061728
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-methoxybenzoate
CID 1061733
[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-carboxylate
CID 42726997
1-(3-chlorophenyl)-N-(3-methoxypropyl)-3-phenylpyrazole-5-carboxamide
CID 4561302
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 4781966
2-(3-chlorophenoxy)-1-thiophen-2-ylethanone
CID 60625787
[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-fluorobenzoate
CID 1061718
1-(3-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
CID 91871393
[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl] 2-fluorobenzoate
CID 1061617
1-(3-chlorophenyl)-3-phenylpyrazole
CID 170994248

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-3-phenylpyrazol-5-yl] thiophene-2-carboxylate?
The IUPAC name of [1-(3-chlorophenyl)-3-phenylpyrazol-5-yl] thiophene-2-carboxylate (CID 42726947) is [1-(3-chlorophenyl)-3-phenylpyrazol-5-yl] thiophene-2-carboxylate.
What is the SMILES notation for [1-(3-chlorophenyl)-3-phenylpyrazol-5-yl] thiophene-2-carboxylate?
The canonical SMILES for [1-(3-chlorophenyl)-3-phenylpyrazol-5-yl] thiophene-2-carboxylate is O=C(Oc1cc(-c2ccccc2)nn1-c1cccc(Cl)c1)c1cccs1.
What is the InChIKey of [1-(3-chlorophenyl)-3-phenylpyrazol-5-yl] thiophene-2-carboxylate?
The InChIKey is JXCBFVMGIKZWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O2S/c21-15-8-4-9-16(12-15)23-19(25-20(24)18-10-5-11-26-18)13-17(22-23)14-6-2-1-3-7-14/h1-13H.
What are the key properties of [1-(3-chlorophenyl)-3-phenylpyrazol-5-yl] thiophene-2-carboxylate?
[1-(3-chlorophenyl)-3-phenylpyrazol-5-yl] thiophene-2-carboxylate has a molecular weight of 380.86 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-3-phenylpyrazol-5-yl] thiophene-2-carboxylate is sourced from PubChem (CID 42726947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).