ethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate

C24H22N4O3 — CID 20892665

IUPACethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2c(C)nn(-c3ccccc3)c2-n2cccc2)c1
InChIInChI=1S/C24H22N4O3/c1-3-31-24(30)18-10-9-11-19(16-18)25-22(29)21-17(2)26-28(20-12-5-4-6-13-20)23(21)27-14-7-8-15-27/h4-16H,3H2,1-2H3,(H,25,29)
InChIKeyDEQFFSCWDUPLBB-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.40
Rot. Bonds6

About ethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate

ethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate (PubChem CID 20892665) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is ethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate
PubChem CID20892665
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Nameethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2c(C)nn(-c3ccccc3)c2-n2cccc2)c1
InChIInChI=1S/C24H22N4O3/c1-3-31-24(30)18-10-9-11-19(16-18)25-22(29)21-17(2)26-28(20-12-5-4-6-13-20)23(21)27-14-7-8-15-27/h4-16H,3H2,1-2H3,(H,25,29)
InChIKeyDEQFFSCWDUPLBB-UHFFFAOYSA-N
XLogP4.40
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S,5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2-methylpyrazol-3-yl)indole-3-carboxylate
CID 89927833
Methyl 3-[[3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoyl]amino]benzoate
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3-[[2-(3,5-Dimethylpyrazol-1-yl)-5-ethoxycarbonylpyrimidin-4-yl]amino]benzoic acid
CID 662434
ethyl 5-{2-[2-(4-fluoroanilino)-2-oxoacetyl]-1H-pyrrol-1-yl}-1-phenyl-1H-pyrazole-4-carboxylate
CID 2767887
ethyl 5-[2-(2-anilino-2-oxoacetyl)-1H-pyrrol-1-yl]-1-phenyl-1H-pyrazole-4-carboxylate
CID 2767888
ethyl 5-{2-[2-(4-methoxyanilino)-2-oxoacetyl]-1H-pyrrol-1-yl}-1-phenyl-1H-pyrazole-4-carboxylate
CID 2767889
ethyl 5-(2-{2-oxo-2-[2-(trifluoromethyl)anilino]acetyl}-1H-pyrrol-1-yl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 2767890
Ethyl 3-{[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]amino}benzoate
CID 3240080
Ethyl 2-({[(4-methylphenyl)methyl]({1-[5-(2-oxopyrrolidin-1-YL)-1,3,4-thiadiazol-2-YL]-1H-pyrrol-2-YL}methyl)carbamoyl}amino)benzoate
CID 16011247
Ethyl 3-[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-amido]benzoate
CID 16012238
Ethyl 4-[3-methyl-1-(3-methylphenyl)-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-amido]piperidine-1-carboxylate
CID 16025070
N-[(3-Methoxyphenyl)methyl]-3-methyl-1-(3-methylphenyl)-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-carboxamide
CID 16025096

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate?
The IUPAC name of ethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate (CID 20892665) is ethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2c(C)nn(-c3ccccc3)c2-n2cccc2)c1.
What is the InChIKey of ethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate?
The InChIKey is DEQFFSCWDUPLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-3-31-24(30)18-10-9-11-19(16-18)25-22(29)21-17(2)26-28(20-12-5-4-6-13-20)23(21)27-14-7-8-15-27/h4-16H,3H2,1-2H3,(H,25,29).
What are the key properties of ethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate?
ethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate has a molecular weight of 414.47 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate is sourced from PubChem (CID 20892665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).