5-chloro-N,3-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide

C21H21ClN4O2S — CID 38763661

IUPAC5-chloro-N,3-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C21H21ClN4O2S/c1-14-19(20(22)26(24-14)15-9-5-4-6-10-15)21(28)25(2)13-18(27)23-16-11-7-8-12-17(16)29-3/h4-12H,13H2,1-3H3,(H,23,27)
InChIKeyXJNPVAQYDSFNIQ-UHFFFAOYSA-N
MW428.95 g/mol
LogP4.27
Rot. Bonds6

About 5-chloro-N,3-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide

5-chloro-N,3-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 38763661) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is 5-chloro-N,3-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N,3-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide
PubChem CID38763661
Molecular FormulaC21H21ClN4O2S
Molecular Weight428.95 g/mol
Exact Mass428.11
IUPAC Name5-chloro-N,3-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C21H21ClN4O2S/c1-14-19(20(22)26(24-14)15-9-5-4-6-10-15)21(28)25(2)13-18(27)23-16-11-7-8-12-17(16)29-3/h4-12H,13H2,1-3H3,(H,23,27)
InChIKeyXJNPVAQYDSFNIQ-UHFFFAOYSA-N
XLogP4.27
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N,3-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N,3-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide (CID 38763661) is 5-chloro-N,3-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N,3-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N,3-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide is CSc1ccccc1NC(=O)CN(C)C(=O)c1c(C)nn(-c2ccccc2)c1Cl.
What is the InChIKey of 5-chloro-N,3-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is XJNPVAQYDSFNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S/c1-14-19(20(22)26(24-14)15-9-5-4-6-10-15)21(28)25(2)13-18(27)23-16-11-7-8-12-17(16)29-3/h4-12H,13H2,1-3H3,(H,23,27).
What are the key properties of 5-chloro-N,3-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide?
5-chloro-N,3-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 428.95 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N,3-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 38763661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).