5-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-1,3-dimethylpyrazole-4-carboxamide

C15H17ClN4O3 — CID 4293116

IUPAC5-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)CNC(=O)c2c(C)nn(C)c2Cl)cc1
InChIInChI=1S/C15H17ClN4O3/c1-9-13(14(16)20(2)19-9)15(22)17-8-12(21)18-10-4-6-11(23-3)7-5-10/h4-7H,8H2,1-3H3,(H,17,22)(H,18,21)
InChIKeyZNWJQYULQZFJLY-UHFFFAOYSA-N
MW336.78 g/mol
LogP1.76
Rot. Bonds5

About 5-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-1,3-dimethylpyrazole-4-carboxamide

5-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 4293116) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is 5-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-1,3-dimethylpyrazole-4-carboxamide
PubChem CID4293116
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC Name5-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)CNC(=O)c2c(C)nn(C)c2Cl)cc1
InChIInChI=1S/C15H17ClN4O3/c1-9-13(14(16)20(2)19-9)15(22)17-8-12(21)18-10-4-6-11(23-3)7-5-10/h4-7H,8H2,1-3H3,(H,17,22)(H,18,21)
InChIKeyZNWJQYULQZFJLY-UHFFFAOYSA-N
XLogP1.76
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-1,3-dimethylpyrazole-4-carboxamide (CID 4293116) is 5-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-1,3-dimethylpyrazole-4-carboxamide is COc1ccc(NC(=O)CNC(=O)c2c(C)nn(C)c2Cl)cc1.
What is the InChIKey of 5-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is ZNWJQYULQZFJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O3/c1-9-13(14(16)20(2)19-9)15(22)17-8-12(21)18-10-4-6-11(23-3)7-5-10/h4-7H,8H2,1-3H3,(H,17,22)(H,18,21).
What are the key properties of 5-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-1,3-dimethylpyrazole-4-carboxamide?
5-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 336.78 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 4293116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).