N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide

C23H19BrFN5O2 — CID 46551543

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1
InChIInChI=1S/C23H19BrFN5O2/c1-15-12-16(24)4-9-20(15)28-21(31)14-26-22(32)19-13-27-30(18-7-5-17(25)6-8-18)23(19)29-10-2-3-11-29/h2-13H,14H2,1H3,(H,26,32)(H,28,31)
InChIKeyDAWGMZZAQGHIGP-UHFFFAOYSA-N
MW496.34 g/mol
LogP4.24
Rot. Bonds6

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 46551543) has the molecular formula C23H19BrFN5O2 and a molecular weight of 496.34 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID46551543
Molecular FormulaC23H19BrFN5O2
Molecular Weight496.34 g/mol
Exact Mass495.07
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1
InChIInChI=1S/C23H19BrFN5O2/c1-15-12-16(24)4-9-20(15)28-21(31)14-26-22(32)19-13-27-30(18-7-5-17(25)6-8-18)23(19)29-10-2-3-11-29/h2-13H,14H2,1H3,(H,26,32)(H,28,31)
InChIKeyDAWGMZZAQGHIGP-UHFFFAOYSA-N
XLogP4.24
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.34
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethylphenyl)-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915052
N-butyl-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915300
N-(2-fluorophenyl)-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915281
1-(4-fluorophenyl)-N-(3-phenylpropyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915284
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methoxy]benzamide
CID 24544481
1-(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915331
N-[(2S)-butan-2-yl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 26745598
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915321
N-(4-fluorophenyl)-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20936831
1-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 52564643
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 55674420
2-benzamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]benzamide
CID 26549746

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 46551543) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide is Cc1cc(Br)ccc1NC(=O)CNC(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is DAWGMZZAQGHIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrFN5O2/c1-15-12-16(24)4-9-20(15)28-21(31)14-26-22(32)19-13-27-30(18-7-5-17(25)6-8-18)23(19)29-10-2-3-11-29/h2-13H,14H2,1H3,(H,26,32)(H,28,31).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 496.34 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 46551543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).