2-acetyl-3-(4-fluorophenyl)-N-phenyl-5-propan-2-yl-3,4-dihydropyrazole-4-carboxamide

C21H22FN3O2 — CID 46217104

IUPAC2-acetyl-3-(4-fluorophenyl)-N-phenyl-5-propan-2-yl-3,4-dihydropyrazole-4-carboxamide
SMILESCC(=O)N1N=C(C(C)C)C(C(=O)Nc2ccccc2)C1c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O2/c1-13(2)19-18(21(27)23-17-7-5-4-6-8-17)20(25(24-19)14(3)26)15-9-11-16(22)12-10-15/h4-13,18,20H,1-3H3,(H,23,27)
InChIKeyPKQBWERKXJQSLW-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.00
Rot. Bonds4

About 2-acetyl-3-(4-fluorophenyl)-N-phenyl-5-propan-2-yl-3,4-dihydropyrazole-4-carboxamide

2-acetyl-3-(4-fluorophenyl)-N-phenyl-5-propan-2-yl-3,4-dihydropyrazole-4-carboxamide (PubChem CID 46217104) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 2-acetyl-3-(4-fluorophenyl)-N-phenyl-5-propan-2-yl-3,4-dihydropyrazole-4-carboxamide.

Molecular Properties

Compound Name2-acetyl-3-(4-fluorophenyl)-N-phenyl-5-propan-2-yl-3,4-dihydropyrazole-4-carboxamide
PubChem CID46217104
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name2-acetyl-3-(4-fluorophenyl)-N-phenyl-5-propan-2-yl-3,4-dihydropyrazole-4-carboxamide
SMILESCC(=O)N1N=C(C(C)C)C(C(=O)Nc2ccccc2)C1c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O2/c1-13(2)19-18(21(27)23-17-7-5-4-6-8-17)20(25(24-19)14(3)26)15-9-11-16(22)12-10-15/h4-13,18,20H,1-3H3,(H,23,27)
InChIKeyPKQBWERKXJQSLW-UHFFFAOYSA-N
XLogP4.00
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetyl-N,3-diphenyl-5-propan-2-yl-3,4-dihydropyrazole-4-carboxamide
CID 46217005
(2R,3S)-2-(4-fluorophenyl)-1-methyl-6-oxo-N-phenylpiperidine-3-carboxamide
CID 97457685
5-(4-chlorophenyl)-N-phenyl-3-propan-2-yl-4,5-dihydro-1H-pyrazole-4-carboxamide
CID 46217205
2-(4-fluorophenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohex-4-ene-1,3-dicarboxamide
CID 162787156
4-N-(4-fluorophenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150302
5-(3-phenoxyphenyl)-N-phenyl-3-propan-2-yl-4,5-dihydro-1H-pyrazole-4-carboxamide
CID 46217403
N-[3-[3-acetyl-5-(4-fluorophenyl)-2H-1,3,4-oxadiazol-2-yl]phenyl]benzamide
CID 53020454
(2S)-1-N,2-N-bis(4-fluorophenyl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 21177965
7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-3,4-dihydro-2H-pyrrol-1-ium-1-yl]-3,5-dihydroxyheptanoic acid
CID 90920263
1-[(2S,3R)-3-(4-fluorophenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
CID 6965276
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylurea
CID 27868374
N-(4-fluorophenyl)-2-phenylpropanamide
CID 2940269

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-(4-fluorophenyl)-N-phenyl-5-propan-2-yl-3,4-dihydropyrazole-4-carboxamide?
The IUPAC name of 2-acetyl-3-(4-fluorophenyl)-N-phenyl-5-propan-2-yl-3,4-dihydropyrazole-4-carboxamide (CID 46217104) is 2-acetyl-3-(4-fluorophenyl)-N-phenyl-5-propan-2-yl-3,4-dihydropyrazole-4-carboxamide.
What is the SMILES notation for 2-acetyl-3-(4-fluorophenyl)-N-phenyl-5-propan-2-yl-3,4-dihydropyrazole-4-carboxamide?
The canonical SMILES for 2-acetyl-3-(4-fluorophenyl)-N-phenyl-5-propan-2-yl-3,4-dihydropyrazole-4-carboxamide is CC(=O)N1N=C(C(C)C)C(C(=O)Nc2ccccc2)C1c1ccc(F)cc1.
What is the InChIKey of 2-acetyl-3-(4-fluorophenyl)-N-phenyl-5-propan-2-yl-3,4-dihydropyrazole-4-carboxamide?
The InChIKey is PKQBWERKXJQSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-13(2)19-18(21(27)23-17-7-5-4-6-8-17)20(25(24-19)14(3)26)15-9-11-16(22)12-10-15/h4-13,18,20H,1-3H3,(H,23,27).
What are the key properties of 2-acetyl-3-(4-fluorophenyl)-N-phenyl-5-propan-2-yl-3,4-dihydropyrazole-4-carboxamide?
2-acetyl-3-(4-fluorophenyl)-N-phenyl-5-propan-2-yl-3,4-dihydropyrazole-4-carboxamide has a molecular weight of 367.42 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-(4-fluorophenyl)-N-phenyl-5-propan-2-yl-3,4-dihydropyrazole-4-carboxamide is sourced from PubChem (CID 46217104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).