5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide

C20H20ClN3OS — CID 29201762

IUPAC5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide
SMILESCSc1cccc(NC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)c1
InChIInChI=1S/C20H20ClN3OS/c1-13-7-9-15(10-8-13)12-24-19(21)18(14(2)23-24)20(25)22-16-5-4-6-17(11-16)26-3/h4-11H,12H2,1-3H3,(H,22,25)
InChIKeyKTEYQRXLUJMIJY-UHFFFAOYSA-N
MW385.92 g/mol
LogP5.18
Rot. Bonds5

About 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide

5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide (PubChem CID 29201762) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide
PubChem CID29201762
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC Name5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide
SMILESCSc1cccc(NC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)c1
InChIInChI=1S/C20H20ClN3OS/c1-13-7-9-15(10-8-13)12-24-19(21)18(14(2)23-24)20(25)22-16-5-4-6-17(11-16)26-3/h4-11H,12H2,1-3H3,(H,22,25)
InChIKeyKTEYQRXLUJMIJY-UHFFFAOYSA-N
XLogP5.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.92
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-(4-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 18292119
1-benzyl-5-chloro-N-(3-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 9042502
5-chloro-3-methyl-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 60535824
N-(4-acetamido-3-methylphenyl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 46550260
N-(3-carbamoylphenyl)-5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 46530418
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrazole-4-carboxamide
CID 55812614
5-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 26249075
5-chloro-3-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 2556257
1-benzyl-5-chloro-N-(4-chloro-3-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 55796545
N-(1-tert-butylpyrazol-4-yl)-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 86860492
1-benzyl-5-chloro-N-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 8893300
5-chloro-N-(5-chloro-2-hydroxyphenyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 56581250

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide (CID 29201762) is 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide is CSc1cccc(NC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)c1.
What is the InChIKey of 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide?
The InChIKey is KTEYQRXLUJMIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c1-13-7-9-15(10-8-13)12-24-19(21)18(14(2)23-24)20(25)22-16-5-4-6-17(11-16)26-3/h4-11H,12H2,1-3H3,(H,22,25).
What are the key properties of 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide?
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide has a molecular weight of 385.92 g/mol, XLogP of 5.18, 5 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-[(4-methylphenyl)methyl]-N-(3-methylsulfanylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 29201762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).