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

C12H12ClN3OS — CID 2216785

IUPAC4-chloro-1-methyl-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide
SMILESCSc1cccc(NC(=O)c2c(Cl)cnn2C)c1
InChIInChI=1S/C12H12ClN3OS/c1-16-11(10(13)7-14-16)12(17)15-8-4-3-5-9(6-8)18-2/h3-7H,1-2H3,(H,15,17)
InChIKeyODJLSCFRUNIAJB-UHFFFAOYSA-N
MW281.77 g/mol
LogP3.05
Rot. Bonds3

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

4-chloro-1-methyl-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide (PubChem CID 2216785) has the molecular formula C12H12ClN3OS and a molecular weight of 281.77 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide
PubChem CID2216785
Molecular FormulaC12H12ClN3OS
Molecular Weight281.77 g/mol
Exact Mass281.04
IUPAC Name4-chloro-1-methyl-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide
SMILESCSc1cccc(NC(=O)c2c(Cl)cnn2C)c1
InChIInChI=1S/C12H12ClN3OS/c1-16-11(10(13)7-14-16)12(17)15-8-4-3-5-9(6-8)18-2/h3-7H,1-2H3,(H,15,17)
InChIKeyODJLSCFRUNIAJB-UHFFFAOYSA-N
XLogP3.05
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide (CID 2216785) is 4-chloro-1-methyl-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide is CSc1cccc(NC(=O)c2c(Cl)cnn2C)c1.
What is the InChIKey of 4-chloro-1-methyl-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide?
The InChIKey is ODJLSCFRUNIAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3OS/c1-16-11(10(13)7-14-16)12(17)15-8-4-3-5-9(6-8)18-2/h3-7H,1-2H3,(H,15,17).
What are the key properties of 4-chloro-1-methyl-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide?
4-chloro-1-methyl-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide has a molecular weight of 281.77 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-(3-methylsulfanylphenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 2216785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).