1-methyl-5-methylsulfanyl-3-phenylpyrazole-4-carboxamide

C12H13N3OS — CID 2819262

IUPAC1-methyl-5-methylsulfanyl-3-phenylpyrazole-4-carboxamide
SMILESCSc1c(C(N)=O)c(-c2ccccc2)nn1C
InChIInChI=1S/C12H13N3OS/c1-15-12(17-2)9(11(13)16)10(14-15)8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,13,16)
InChIKeyIXDLBYOPNKDXGO-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.91
Rot. Bonds3

About 1-methyl-5-methylsulfanyl-3-phenylpyrazole-4-carboxamide

1-methyl-5-methylsulfanyl-3-phenylpyrazole-4-carboxamide (PubChem CID 2819262) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-methyl-5-methylsulfanyl-3-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-5-methylsulfanyl-3-phenylpyrazole-4-carboxamide
PubChem CID2819262
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name1-methyl-5-methylsulfanyl-3-phenylpyrazole-4-carboxamide
SMILESCSc1c(C(N)=O)c(-c2ccccc2)nn1C
InChIInChI=1S/C12H13N3OS/c1-15-12(17-2)9(11(13)16)10(14-15)8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,13,16)
InChIKeyIXDLBYOPNKDXGO-UHFFFAOYSA-N
XLogP1.91
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-methylsulfanyl-3-phenylpyrazole-4-carboxamide?
The IUPAC name of 1-methyl-5-methylsulfanyl-3-phenylpyrazole-4-carboxamide (CID 2819262) is 1-methyl-5-methylsulfanyl-3-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-5-methylsulfanyl-3-phenylpyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-5-methylsulfanyl-3-phenylpyrazole-4-carboxamide is CSc1c(C(N)=O)c(-c2ccccc2)nn1C.
What is the InChIKey of 1-methyl-5-methylsulfanyl-3-phenylpyrazole-4-carboxamide?
The InChIKey is IXDLBYOPNKDXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-15-12(17-2)9(11(13)16)10(14-15)8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,13,16).
What are the key properties of 1-methyl-5-methylsulfanyl-3-phenylpyrazole-4-carboxamide?
1-methyl-5-methylsulfanyl-3-phenylpyrazole-4-carboxamide has a molecular weight of 247.32 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-methylsulfanyl-3-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 2819262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).