1-(2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide

C24H22FN5O3 — CID 46597693

IUPAC1-(2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)c2cnn(-c3ccccc3F)c2-n2cccc2)cc1
InChIInChI=1S/C24H22FN5O3/c1-28(16-22(31)27-17-9-11-18(33-2)12-10-17)24(32)19-15-26-30(21-8-4-3-7-20(21)25)23(19)29-13-5-6-14-29/h3-15H,16H2,1-2H3,(H,27,31)
InChIKeyJERVXCZGKUJESM-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.52
Rot. Bonds7

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

1-(2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 46597693) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID46597693
Molecular FormulaC24H22FN5O3
Molecular Weight447.47 g/mol
Exact Mass447.17
IUPAC Name1-(2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)c2cnn(-c3ccccc3F)c2-n2cccc2)cc1
InChIInChI=1S/C24H22FN5O3/c1-28(16-22(31)27-17-9-11-18(33-2)12-10-17)24(32)19-15-26-30(21-8-4-3-7-20(21)25)23(19)29-13-5-6-14-29/h3-15H,16H2,1-2H3,(H,27,31)
InChIKeyJERVXCZGKUJESM-UHFFFAOYSA-N
XLogP3.52
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-hydroxy-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 39122596
methyl 4-[[1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]amino]butanoate
CID 39642778
1-(2-fluorophenyl)-N-pyridin-4-yl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 39954053
1-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 52564643
N-benzyl-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 46585795
1-(2-fluorophenyl)-5-pyrrol-1-yl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 39628848
N-[2-(tert-butylamino)-2-oxoethyl]-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 39638732
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 38034554
2-(difluoromethylsulfanyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 18189532
N-(cyclobutylmethyl)-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 33383595
2-ethoxy-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylbenzamide
CID 2481404
2-fluoro-N-methyl-N-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]benzamide
CID 8781656

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 46597693) is 1-(2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide is COc1ccc(NC(=O)CN(C)C(=O)c2cnn(-c3ccccc3F)c2-n2cccc2)cc1.
What is the InChIKey of 1-(2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is JERVXCZGKUJESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3/c1-28(16-22(31)27-17-9-11-18(33-2)12-10-17)24(32)19-15-26-30(21-8-4-3-7-20(21)25)23(19)29-13-5-6-14-29/h3-15H,16H2,1-2H3,(H,27,31).
What are the key properties of 1-(2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
1-(2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 447.47 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 46597693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).