N-[2-(2-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide

C26H23BrN4O3 — CID 25163406

IUPACN-[2-(2-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)CC(=O)Nc2ccccc2Br)cc1
InChIInChI=1S/C26H23BrN4O3/c1-30(17-24(32)28-23-11-7-6-10-22(23)27)26(33)21-16-31(19-8-4-3-5-9-19)29-25(21)18-12-14-20(34-2)15-13-18/h3-16H,17H2,1-2H3,(H,28,32)
InChIKeyZQAKXNUGUZVCKF-UHFFFAOYSA-N
MW519.40 g/mol
LogP5.02
Rot. Bonds7

About N-[2-(2-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide

N-[2-(2-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 25163406) has the molecular formula C26H23BrN4O3 and a molecular weight of 519.40 g/mol. Its IUPAC name is N-[2-(2-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID25163406
Molecular FormulaC26H23BrN4O3
Molecular Weight519.40 g/mol
Exact Mass518.10
IUPAC NameN-[2-(2-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)CC(=O)Nc2ccccc2Br)cc1
InChIInChI=1S/C26H23BrN4O3/c1-30(17-24(32)28-23-11-7-6-10-22(23)27)26(33)21-16-31(19-8-4-3-5-9-19)29-25(21)18-12-14-20(34-2)15-13-18/h3-16H,17H2,1-2H3,(H,28,32)
InChIKeyZQAKXNUGUZVCKF-UHFFFAOYSA-N
XLogP5.02
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.40
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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US10138229, Example 29
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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(2-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide (CID 25163406) is N-[2-(2-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(2-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(2-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)CC(=O)Nc2ccccc2Br)cc1.
What is the InChIKey of N-[2-(2-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is ZQAKXNUGUZVCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN4O3/c1-30(17-24(32)28-23-11-7-6-10-22(23)27)26(33)21-16-31(19-8-4-3-5-9-19)29-25(21)18-12-14-20(34-2)15-13-18/h3-16H,17H2,1-2H3,(H,28,32).
What are the key properties of N-[2-(2-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide?
N-[2-(2-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 519.40 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 25163406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).