4-(4-chlorophenyl)sulfanyl-5-methyl-N-propan-2-ylpyrazole-1-carboxamide

C14H16ClN3OS — CID 2745182

IUPAC4-(4-chlorophenyl)sulfanyl-5-methyl-N-propan-2-ylpyrazole-1-carboxamide
SMILESCc1c(Sc2ccc(Cl)cc2)cnn1C(=O)NC(C)C
InChIInChI=1S/C14H16ClN3OS/c1-9(2)17-14(19)18-10(3)13(8-16-18)20-12-6-4-11(15)5-7-12/h4-9H,1-3H3,(H,17,19)
InChIKeyVQPWCFVVAXRYPO-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.96
Rot. Bonds3

About 4-(4-chlorophenyl)sulfanyl-5-methyl-N-propan-2-ylpyrazole-1-carboxamide

4-(4-chlorophenyl)sulfanyl-5-methyl-N-propan-2-ylpyrazole-1-carboxamide (PubChem CID 2745182) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-5-methyl-N-propan-2-ylpyrazole-1-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-5-methyl-N-propan-2-ylpyrazole-1-carboxamide
PubChem CID2745182
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC Name4-(4-chlorophenyl)sulfanyl-5-methyl-N-propan-2-ylpyrazole-1-carboxamide
SMILESCc1c(Sc2ccc(Cl)cc2)cnn1C(=O)NC(C)C
InChIInChI=1S/C14H16ClN3OS/c1-9(2)17-14(19)18-10(3)13(8-16-18)20-12-6-4-11(15)5-7-12/h4-9H,1-3H3,(H,17,19)
InChIKeyVQPWCFVVAXRYPO-UHFFFAOYSA-N
XLogP3.96
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-5-methyl-N-propan-2-ylpyrazole-1-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-5-methyl-N-propan-2-ylpyrazole-1-carboxamide (CID 2745182) is 4-(4-chlorophenyl)sulfanyl-5-methyl-N-propan-2-ylpyrazole-1-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-5-methyl-N-propan-2-ylpyrazole-1-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-5-methyl-N-propan-2-ylpyrazole-1-carboxamide is Cc1c(Sc2ccc(Cl)cc2)cnn1C(=O)NC(C)C.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-5-methyl-N-propan-2-ylpyrazole-1-carboxamide?
The InChIKey is VQPWCFVVAXRYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-9(2)17-14(19)18-10(3)13(8-16-18)20-12-6-4-11(15)5-7-12/h4-9H,1-3H3,(H,17,19).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-5-methyl-N-propan-2-ylpyrazole-1-carboxamide?
4-(4-chlorophenyl)sulfanyl-5-methyl-N-propan-2-ylpyrazole-1-carboxamide has a molecular weight of 309.82 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-5-methyl-N-propan-2-ylpyrazole-1-carboxamide is sourced from PubChem (CID 2745182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).