4-chloro-3-ethyl-1-methyl-N-[(4-methylsulfinylphenyl)methyl]pyrazole-5-carboxamide

C15H18ClN3O2S — CID 14460876

IUPAC4-chloro-3-ethyl-1-methyl-N-[(4-methylsulfinylphenyl)methyl]pyrazole-5-carboxamide
SMILESCCc1nn(C)c(C(=O)NCc2ccc(S(C)=O)cc2)c1Cl
InChIInChI=1S/C15H18ClN3O2S/c1-4-12-13(16)14(19(2)18-12)15(20)17-9-10-5-7-11(8-6-10)22(3)21/h5-8H,4,9H2,1-3H3,(H,17,20)
InChIKeyZPOUPQBWHUVYIL-UHFFFAOYSA-N
MW339.85 g/mol
LogP2.30
Rot. Bonds5

About 4-chloro-3-ethyl-1-methyl-N-[(4-methylsulfinylphenyl)methyl]pyrazole-5-carboxamide

4-chloro-3-ethyl-1-methyl-N-[(4-methylsulfinylphenyl)methyl]pyrazole-5-carboxamide (PubChem CID 14460876) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is 4-chloro-3-ethyl-1-methyl-N-[(4-methylsulfinylphenyl)methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-3-ethyl-1-methyl-N-[(4-methylsulfinylphenyl)methyl]pyrazole-5-carboxamide
PubChem CID14460876
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC Name4-chloro-3-ethyl-1-methyl-N-[(4-methylsulfinylphenyl)methyl]pyrazole-5-carboxamide
SMILESCCc1nn(C)c(C(=O)NCc2ccc(S(C)=O)cc2)c1Cl
InChIInChI=1S/C15H18ClN3O2S/c1-4-12-13(16)14(19(2)18-12)15(20)17-9-10-5-7-11(8-6-10)22(3)21/h5-8H,4,9H2,1-3H3,(H,17,20)
InChIKeyZPOUPQBWHUVYIL-UHFFFAOYSA-N
XLogP2.30
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-ethyl-1-methyl-N-[(4-methylsulfinylphenyl)methyl]pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-3-ethyl-1-methyl-N-[(4-methylsulfinylphenyl)methyl]pyrazole-5-carboxamide (CID 14460876) is 4-chloro-3-ethyl-1-methyl-N-[(4-methylsulfinylphenyl)methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-3-ethyl-1-methyl-N-[(4-methylsulfinylphenyl)methyl]pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-3-ethyl-1-methyl-N-[(4-methylsulfinylphenyl)methyl]pyrazole-5-carboxamide is CCc1nn(C)c(C(=O)NCc2ccc(S(C)=O)cc2)c1Cl.
What is the InChIKey of 4-chloro-3-ethyl-1-methyl-N-[(4-methylsulfinylphenyl)methyl]pyrazole-5-carboxamide?
The InChIKey is ZPOUPQBWHUVYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c1-4-12-13(16)14(19(2)18-12)15(20)17-9-10-5-7-11(8-6-10)22(3)21/h5-8H,4,9H2,1-3H3,(H,17,20).
What are the key properties of 4-chloro-3-ethyl-1-methyl-N-[(4-methylsulfinylphenyl)methyl]pyrazole-5-carboxamide?
4-chloro-3-ethyl-1-methyl-N-[(4-methylsulfinylphenyl)methyl]pyrazole-5-carboxamide has a molecular weight of 339.85 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-ethyl-1-methyl-N-[(4-methylsulfinylphenyl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 14460876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).