1-benzyl-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-thiophen-2-ylpyrazole-4-carboxamide

C24H22FN3O2S — CID 25375660

IUPAC1-benzyl-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-thiophen-2-ylpyrazole-4-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)cc1F
InChIInChI=1S/C24H22FN3O2S/c1-16(18-10-11-21(30-2)20(25)13-18)26-24(29)19-15-28(14-17-7-4-3-5-8-17)27-23(19)22-9-6-12-31-22/h3-13,15-16H,14H2,1-2H3,(H,26,29)/t16-/m0/s1
InChIKeyWHVYEBVERFIYSJ-INIZCTEOSA-N
MW435.52 g/mol
LogP5.30
Rot. Bonds7

About 1-benzyl-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-thiophen-2-ylpyrazole-4-carboxamide

1-benzyl-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-thiophen-2-ylpyrazole-4-carboxamide (PubChem CID 25375660) has the molecular formula C24H22FN3O2S and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-benzyl-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-thiophen-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-thiophen-2-ylpyrazole-4-carboxamide
PubChem CID25375660
Molecular FormulaC24H22FN3O2S
Molecular Weight435.52 g/mol
Exact Mass435.14
IUPAC Name1-benzyl-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-thiophen-2-ylpyrazole-4-carboxamide
SMILESCOc1ccc([C@H](C)NC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)cc1F
InChIInChI=1S/C24H22FN3O2S/c1-16(18-10-11-21(30-2)20(25)13-18)26-24(29)19-15-28(14-17-7-4-3-5-8-17)27-23(19)22-9-6-12-31-22/h3-13,15-16H,14H2,1-2H3,(H,26,29)/t16-/m0/s1
InChIKeyWHVYEBVERFIYSJ-INIZCTEOSA-N
XLogP5.30
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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1-(2-cyanoethyl)-N-(4-methoxyphenyl)-3-(2-thienyl)-1H-pyrazole-4-carboxamide
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N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
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N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 17476423
3-(4-methoxyphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-phenylpyrazole-4-carboxamide
CID 17536973
1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(2-thienylcarbonyl)piperazine
CID 24790128
N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)-1-phenyl-N-propylpyrazole-4-carboxamide
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5-(1-(2-(4-methoxybenzylamino)ethyl)-1H-pyrazol-3-yl)-N-hydroxythiophene-2-carboxamide
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US10364238, Example 11
CID 121365073
N-[2-(4-ethoxyphenyl)ethyl]-3-(2-fluorophenyl)-1-methyl-1H-thieno[2,3-c]pyrazole-5-carboxamide
CID 16009505
3-(2-fluorophenyl)-N-(4-methoxybenzyl)-1-methyl-1H-thieno[2,3-c]pyrazole-5-carboxamide
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3-(3-methoxyphenyl)-1-(4-methylphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-thiophen-2-ylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-thiophen-2-ylpyrazole-4-carboxamide (CID 25375660) is 1-benzyl-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-thiophen-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-thiophen-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-thiophen-2-ylpyrazole-4-carboxamide is COc1ccc([C@H](C)NC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)cc1F.
What is the InChIKey of 1-benzyl-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-thiophen-2-ylpyrazole-4-carboxamide?
The InChIKey is WHVYEBVERFIYSJ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22FN3O2S/c1-16(18-10-11-21(30-2)20(25)13-18)26-24(29)19-15-28(14-17-7-4-3-5-8-17)27-23(19)22-9-6-12-31-22/h3-13,15-16H,14H2,1-2H3,(H,26,29)/t16-/m0/s1.
What are the key properties of 1-benzyl-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-thiophen-2-ylpyrazole-4-carboxamide?
1-benzyl-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-thiophen-2-ylpyrazole-4-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-thiophen-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 25375660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).