N-benzyl-1-(4-chlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide

C23H20ClN3OS — CID 2810624

IUPACN-benzyl-1-(4-chlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)N(Cc2ccccc2)Cc2cccs2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClN3OS/c1-17-22(14-25-27(17)20-11-9-19(24)10-12-20)23(28)26(16-21-8-5-13-29-21)15-18-6-3-2-4-7-18/h2-14H,15-16H2,1H3
InChIKeyZNQUQWGFIOFWNM-UHFFFAOYSA-N
MW421.95 g/mol
LogP5.74
Rot. Bonds6

About N-benzyl-1-(4-chlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide

N-benzyl-1-(4-chlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide (PubChem CID 2810624) has the molecular formula C23H20ClN3OS and a molecular weight of 421.95 g/mol. Its IUPAC name is N-benzyl-1-(4-chlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(4-chlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
PubChem CID2810624
Molecular FormulaC23H20ClN3OS
Molecular Weight421.95 g/mol
Exact Mass421.10
IUPAC NameN-benzyl-1-(4-chlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)N(Cc2ccccc2)Cc2cccs2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClN3OS/c1-17-22(14-25-27(17)20-11-9-19(24)10-12-20)23(28)26(16-21-8-5-13-29-21)15-18-6-3-2-4-7-18/h2-14H,15-16H2,1H3
InChIKeyZNQUQWGFIOFWNM-UHFFFAOYSA-N
XLogP5.74
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.95
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4-chlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide?
The IUPAC name of N-benzyl-1-(4-chlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide (CID 2810624) is N-benzyl-1-(4-chlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-(4-chlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-(4-chlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide is Cc1c(C(=O)N(Cc2ccccc2)Cc2cccs2)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of N-benzyl-1-(4-chlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide?
The InChIKey is ZNQUQWGFIOFWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3OS/c1-17-22(14-25-27(17)20-11-9-19(24)10-12-20)23(28)26(16-21-8-5-13-29-21)15-18-6-3-2-4-7-18/h2-14H,15-16H2,1H3.
What are the key properties of N-benzyl-1-(4-chlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide?
N-benzyl-1-(4-chlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide has a molecular weight of 421.95 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(4-chlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 2810624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).