5-chloro-3-methyl-1-phenyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide

C16H14ClN3OS — CID 4882045

IUPAC5-chloro-3-methyl-1-phenyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)NCc1cccs1
InChIInChI=1S/C16H14ClN3OS/c1-11-14(16(21)18-10-13-8-5-9-22-13)15(17)20(19-11)12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H,18,21)
InChIKeySAGMKACTVQJLTC-UHFFFAOYSA-N
MW331.83 g/mol
LogP3.83
Rot. Bonds4

About 5-chloro-3-methyl-1-phenyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide

5-chloro-3-methyl-1-phenyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide (PubChem CID 4882045) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is 5-chloro-3-methyl-1-phenyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-3-methyl-1-phenyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
PubChem CID4882045
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC Name5-chloro-3-methyl-1-phenyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)NCc1cccs1
InChIInChI=1S/C16H14ClN3OS/c1-11-14(16(21)18-10-13-8-5-9-22-13)15(17)20(19-11)12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H,18,21)
InChIKeySAGMKACTVQJLTC-UHFFFAOYSA-N
XLogP3.83
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-1-phenyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-3-methyl-1-phenyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide (CID 4882045) is 5-chloro-3-methyl-1-phenyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-3-methyl-1-phenyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-3-methyl-1-phenyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide is Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCc1cccs1.
What is the InChIKey of 5-chloro-3-methyl-1-phenyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide?
The InChIKey is SAGMKACTVQJLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3OS/c1-11-14(16(21)18-10-13-8-5-9-22-13)15(17)20(19-11)12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H,18,21).
What are the key properties of 5-chloro-3-methyl-1-phenyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide?
5-chloro-3-methyl-1-phenyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide has a molecular weight of 331.83 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-1-phenyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 4882045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).