1-benzyl-N-[(4-methoxyphenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxamide

C23H21N3O2S — CID 9208106

IUPAC1-benzyl-N-[(4-methoxyphenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)cc1
InChIInChI=1S/C23H21N3O2S/c1-28-19-11-9-17(10-12-19)14-24-23(27)20-16-26(15-18-6-3-2-4-7-18)25-22(20)21-8-5-13-29-21/h2-13,16H,14-15H2,1H3,(H,24,27)
InChIKeyKPCJUPQLROYUSH-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.60
Rot. Bonds7

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

1-benzyl-N-[(4-methoxyphenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxamide (PubChem CID 9208106) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-benzyl-N-[(4-methoxyphenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(4-methoxyphenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxamide
PubChem CID9208106
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name1-benzyl-N-[(4-methoxyphenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)cc1
InChIInChI=1S/C23H21N3O2S/c1-28-19-11-9-17(10-12-19)14-24-23(27)20-16-26(15-18-6-3-2-4-7-18)25-22(20)21-8-5-13-29-21/h2-13,16H,14-15H2,1H3,(H,24,27)
InChIKeyKPCJUPQLROYUSH-UHFFFAOYSA-N
XLogP4.60
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-N-[[4-(methylsulfamoyl)phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 46454982
1-benzyl-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
CID 9360117
N,1-dibenzyl-3-(4-methoxyphenyl)pyrazole-4-carboxamide
CID 27843936
1-benzyl-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 55846538
1-benzyl-N-propan-2-yl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282124
1-benzyl-N-[2-(dimethylamino)-2-oxoethyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 9480877
N-(3-anilinopropyl)-1-benzyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 56586324
1-benzyl-N-[(2S)-1-methoxypropan-2-yl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282130
N-[2-(4-methoxyphenyl)ethyl]-1-phenyl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 10092573
1-benzyl-N-[3-(2-methylpropoxy)propyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 24628977
1-benzyl-N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 55876505
1-benzyl-N-(2-pyridin-2-ylethyl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 29352915

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(4-methoxyphenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[(4-methoxyphenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxamide (CID 9208106) is 1-benzyl-N-[(4-methoxyphenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(4-methoxyphenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[(4-methoxyphenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxamide is COc1ccc(CNC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)cc1.
What is the InChIKey of 1-benzyl-N-[(4-methoxyphenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxamide?
The InChIKey is KPCJUPQLROYUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-28-19-11-9-17(10-12-19)14-24-23(27)20-16-26(15-18-6-3-2-4-7-18)25-22(20)21-8-5-13-29-21/h2-13,16H,14-15H2,1H3,(H,24,27).
What are the key properties of 1-benzyl-N-[(4-methoxyphenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxamide?
1-benzyl-N-[(4-methoxyphenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxamide has a molecular weight of 403.51 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(4-methoxyphenyl)methyl]-3-thiophen-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 9208106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).