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

C21H21ClN4O3 — CID 24980313

IUPAC5-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1
InChIInChI=1S/C21H21ClN4O3/c1-14-19(20(22)26(24-14)16-7-5-4-6-8-16)21(28)25(2)13-18(27)23-15-9-11-17(29-3)12-10-15/h4-12H,13H2,1-3H3,(H,23,27)
InChIKeyFJZSHFJAPRFJQQ-UHFFFAOYSA-N
MW412.88 g/mol
LogP3.55
Rot. Bonds6

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

5-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide (PubChem CID 24980313) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 5-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide
PubChem CID24980313
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name5-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1
InChIInChI=1S/C21H21ClN4O3/c1-14-19(20(22)26(24-14)16-7-5-4-6-8-16)21(28)25(2)13-18(27)23-15-9-11-17(29-3)12-10-15/h4-12H,13H2,1-3H3,(H,23,27)
InChIKeyFJZSHFJAPRFJQQ-UHFFFAOYSA-N
XLogP3.55
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.55
H-Bond Donors ≤ 51
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]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide (CID 24980313) is 5-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide is COc1ccc(NC(=O)CN(C)C(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1.
What is the InChIKey of 5-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is FJZSHFJAPRFJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-14-19(20(22)26(24-14)16-7-5-4-6-8-16)21(28)25(2)13-18(27)23-15-9-11-17(29-3)12-10-15/h4-12H,13H2,1-3H3,(H,23,27).
What are the key properties of 5-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide?
5-chloro-N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 412.88 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 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]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 24980313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).