1-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide

C16H14ClN3OS — CID 34380199

IUPAC1-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
SMILESO=C(NCc1cccs1)c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C16H14ClN3OS/c17-15-6-2-1-4-12(15)10-20-11-13(8-19-20)16(21)18-9-14-5-3-7-22-14/h1-8,11H,9-10H2,(H,18,21)
InChIKeyNIAKWYJCWRZVCO-UHFFFAOYSA-N
MW331.83 g/mol
LogP3.58
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide (PubChem CID 34380199) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
PubChem CID34380199
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC Name1-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
SMILESO=C(NCc1cccs1)c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C16H14ClN3OS/c17-15-6-2-1-4-12(15)10-20-11-13(8-19-20)16(21)18-9-14-5-3-7-22-14/h1-8,11H,9-10H2,(H,18,21)
InChIKeyNIAKWYJCWRZVCO-UHFFFAOYSA-N
XLogP3.58
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
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1-[(2-chlorophenyl)methyl]-N-cyclopentylpyrazole-4-carboxamide
CID 25392689
1-[(2-chlorophenyl)methyl]-N-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazole-4-carboxamide
CID 39684663
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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide (CID 34380199) is 1-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide is O=C(NCc1cccs1)c1cnn(Cc2ccccc2Cl)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide?
The InChIKey is NIAKWYJCWRZVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3OS/c17-15-6-2-1-4-12(15)10-20-11-13(8-19-20)16(21)18-9-14-5-3-7-22-14/h1-8,11H,9-10H2,(H,18,21).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide has a molecular weight of 331.83 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 34380199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).