ethyl 2-acetamido-5-[5-(4-fluorophenyl)-1-(pyridine-4-carbonyl)pyrazol-3-yl]benzoate

C26H21FN4O4 — CID 139267575

IUPACethyl 2-acetamido-5-[5-(4-fluorophenyl)-1-(pyridine-4-carbonyl)pyrazol-3-yl]benzoate
SMILESCCOC(=O)c1cc(-c2cc(-c3ccc(F)cc3)n(C(=O)c3ccncc3)n2)ccc1NC(C)=O
InChIInChI=1S/C26H21FN4O4/c1-3-35-26(34)21-14-19(6-9-22(21)29-16(2)32)23-15-24(17-4-7-20(27)8-5-17)31(30-23)25(33)18-10-12-28-13-11-18/h4-15H,3H2,1-2H3,(H,29,32)
InChIKeyFZSSVQGJQCGFEV-UHFFFAOYSA-N
MW472.48 g/mol
LogP4.57
Rot. Bonds6

About ethyl 2-acetamido-5-[5-(4-fluorophenyl)-1-(pyridine-4-carbonyl)pyrazol-3-yl]benzoate

ethyl 2-acetamido-5-[5-(4-fluorophenyl)-1-(pyridine-4-carbonyl)pyrazol-3-yl]benzoate (PubChem CID 139267575) has the molecular formula C26H21FN4O4 and a molecular weight of 472.48 g/mol. Its IUPAC name is ethyl 2-acetamido-5-[5-(4-fluorophenyl)-1-(pyridine-4-carbonyl)pyrazol-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-acetamido-5-[5-(4-fluorophenyl)-1-(pyridine-4-carbonyl)pyrazol-3-yl]benzoate
PubChem CID139267575
Molecular FormulaC26H21FN4O4
Molecular Weight472.48 g/mol
Exact Mass472.15
IUPAC Nameethyl 2-acetamido-5-[5-(4-fluorophenyl)-1-(pyridine-4-carbonyl)pyrazol-3-yl]benzoate
SMILESCCOC(=O)c1cc(-c2cc(-c3ccc(F)cc3)n(C(=O)c3ccncc3)n2)ccc1NC(C)=O
InChIInChI=1S/C26H21FN4O4/c1-3-35-26(34)21-14-19(6-9-22(21)29-16(2)32)23-15-24(17-4-7-20(27)8-5-17)31(30-23)25(33)18-10-12-28-13-11-18/h4-15H,3H2,1-2H3,(H,29,32)
InChIKeyFZSSVQGJQCGFEV-UHFFFAOYSA-N
XLogP4.57
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Propyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate
CID 118737373
Ethyl 4-[benzyl(methyl)amino]-6-methylquinoline-3-carboxylate
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ethyl 4-(4-benzylphenylamino)-3-cyano-5-methylH-pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 20791619
Methyl 6-({[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}carbonyl)nicotinate
CID 24792048
US10889564, Example 9
CID 24794002
N-(4-tert-butylphenyl)-4-(3-(5-methyl-1,3,4-oxadiazol-2-yl)pyridin-2-yl)benzamide
CID 44416415
4-(3-(1,3,4-oxadiazol-2-yl)pyridin-2-yl)-N-(4-tert-butylphenyl)benzamide
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4-[[(1S)-1-(1,4-dimethylpyrazol-3-yl)ethyl]amino]-7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]quinoline-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-5-[5-(4-fluorophenyl)-1-(pyridine-4-carbonyl)pyrazol-3-yl]benzoate?
The IUPAC name of ethyl 2-acetamido-5-[5-(4-fluorophenyl)-1-(pyridine-4-carbonyl)pyrazol-3-yl]benzoate (CID 139267575) is ethyl 2-acetamido-5-[5-(4-fluorophenyl)-1-(pyridine-4-carbonyl)pyrazol-3-yl]benzoate.
What is the SMILES notation for ethyl 2-acetamido-5-[5-(4-fluorophenyl)-1-(pyridine-4-carbonyl)pyrazol-3-yl]benzoate?
The canonical SMILES for ethyl 2-acetamido-5-[5-(4-fluorophenyl)-1-(pyridine-4-carbonyl)pyrazol-3-yl]benzoate is CCOC(=O)c1cc(-c2cc(-c3ccc(F)cc3)n(C(=O)c3ccncc3)n2)ccc1NC(C)=O.
What is the InChIKey of ethyl 2-acetamido-5-[5-(4-fluorophenyl)-1-(pyridine-4-carbonyl)pyrazol-3-yl]benzoate?
The InChIKey is FZSSVQGJQCGFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O4/c1-3-35-26(34)21-14-19(6-9-22(21)29-16(2)32)23-15-24(17-4-7-20(27)8-5-17)31(30-23)25(33)18-10-12-28-13-11-18/h4-15H,3H2,1-2H3,(H,29,32).
What are the key properties of ethyl 2-acetamido-5-[5-(4-fluorophenyl)-1-(pyridine-4-carbonyl)pyrazol-3-yl]benzoate?
ethyl 2-acetamido-5-[5-(4-fluorophenyl)-1-(pyridine-4-carbonyl)pyrazol-3-yl]benzoate has a molecular weight of 472.48 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-5-[5-(4-fluorophenyl)-1-(pyridine-4-carbonyl)pyrazol-3-yl]benzoate is sourced from PubChem (CID 139267575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).