1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate

C15H11N2O3S- — CID 6946083

IUPAC1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESCOc1ccc(-n2nc(-c3cccs3)cc2C(=O)[O-])cc1
InChIInChI=1S/C15H12N2O3S/c1-20-11-6-4-10(5-7-11)17-13(15(18)19)9-12(16-17)14-3-2-8-21-14/h2-9H,1H3,(H,18,19)/p-1
InChIKeyABPMZZSMJFDSFW-UHFFFAOYSA-M
MW299.33 g/mol
LogP1.97
Rot. Bonds4

About 1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate

1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate (PubChem CID 6946083) has the molecular formula C15H11N2O3S- and a molecular weight of 299.33 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate
PubChem CID6946083
Molecular FormulaC15H11N2O3S-
Molecular Weight299.33 g/mol
Exact Mass299.05
IUPAC Name1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESCOc1ccc(-n2nc(-c3cccs3)cc2C(=O)[O-])cc1
InChIInChI=1S/C15H12N2O3S/c1-20-11-6-4-10(5-7-11)17-13(15(18)19)9-12(16-17)14-3-2-8-21-14/h2-9H,1H3,(H,18,19)/p-1
InChIKeyABPMZZSMJFDSFW-UHFFFAOYSA-M
XLogP1.97
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxyphenyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 7899964
N-butyl-1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 4212404
2-[[1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]amino]ethyl-dimethylazanium
CID 7250102
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazol-5-yl]methanone
CID 5121699
1-(4-chlorophenyl)-N-ethoxy-3-thiophen-2-ylpyrazole-5-carboxamide
CID 42761829
3-oxobutan-2-yl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503779
dimethyl 5-[(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate
CID 16552895
(3,3-dimethyl-2-oxobutyl) 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7221865
1-(4-chlorophenyl)-N-[(2S)-3-methylbutan-2-yl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 7495251
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 27740069
[(1S)-1-cyanoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 7214590
1-(4-methylphenyl)-N-(2-methylpropyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 812787

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate?
The IUPAC name of 1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate (CID 6946083) is 1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate?
The canonical SMILES for 1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate is COc1ccc(-n2nc(-c3cccs3)cc2C(=O)[O-])cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate?
The InChIKey is ABPMZZSMJFDSFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12N2O3S/c1-20-11-6-4-10(5-7-11)17-13(15(18)19)9-12(16-17)14-3-2-8-21-14/h2-9H,1H3,(H,18,19)/p-1.
What are the key properties of 1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate?
1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate has a molecular weight of 299.33 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-thiophen-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 6946083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).