1-(2-chloro-4-pyridinyl)-2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]ethanone

C24H23ClFN3O2 — CID 58034040

IUPAC1-(2-chloro-4-pyridinyl)-2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]ethanone
SMILESO=C(CC1CCC(C(=O)Cc2ccn(-c3ccccc3F)n2)CC1)c1ccnc(Cl)c1
InChIInChI=1S/C24H23ClFN3O2/c25-24-14-18(9-11-27-24)22(30)13-16-5-7-17(8-6-16)23(31)15-19-10-12-29(28-19)21-4-2-1-3-20(21)26/h1-4,9-12,14,16-17H,5-8,13,15H2
InChIKeyWIBFGCVGRDWNRM-UHFFFAOYSA-N
MW439.92 g/mol
LogP5.25
Rot. Bonds7

About 1-(2-chloro-4-pyridinyl)-2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]ethanone

1-(2-chloro-4-pyridinyl)-2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]ethanone (PubChem CID 58034040) has the molecular formula C24H23ClFN3O2 and a molecular weight of 439.92 g/mol. Its IUPAC name is 1-(2-chloro-4-pyridinyl)-2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-(2-chloro-4-pyridinyl)-2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]ethanone
PubChem CID58034040
Molecular FormulaC24H23ClFN3O2
Molecular Weight439.92 g/mol
Exact Mass439.15
IUPAC Name1-(2-chloro-4-pyridinyl)-2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]ethanone
SMILESO=C(CC1CCC(C(=O)Cc2ccn(-c3ccccc3F)n2)CC1)c1ccnc(Cl)c1
InChIInChI=1S/C24H23ClFN3O2/c25-24-14-18(9-11-27-24)22(30)13-16-5-7-17(8-6-16)23(31)15-19-10-12-29(28-19)21-4-2-1-3-20(21)26/h1-4,9-12,14,16-17H,5-8,13,15H2
InChIKeyWIBFGCVGRDWNRM-UHFFFAOYSA-N
XLogP5.25
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-5-fluorophenyl)-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 137662068
1-[1-(4-chlorophenyl)-4-(4-methylbenzoyl)-1H-pyrazol-3-yl]ethanone
CID 902113
(3-chlorophenyl)-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 140268012
3-(4-chlorophenyl)-1-phenyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
CID 2316520
4-fluoro-N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]benzamide
CID 6899064
N-[(E)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide
CID 6905921
(4-chlorophenyl){1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methanone
CID 16188427
{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(2-fluoro-4-biphenylyl)methanone
CID 16190887
(1-Benzyl-3-pyridin-3-ylpyrazol-4-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 16284604
(6-Chloropyrazolo[1,5-a]pyridin-3-yl)-[4-[2-(2,4-difluorophenyl)ethyl]piperazin-1-yl]methanone
CID 57401861
N-(2-chloro-4-pyridinyl)-5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxamide
CID 71580233
1-[4-benzoyl-1-(4-chlorophenyl)-1H-pyrazol-3-yl]ethanone
CID 902112

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-pyridinyl)-2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]ethanone?
The IUPAC name of 1-(2-chloro-4-pyridinyl)-2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]ethanone (CID 58034040) is 1-(2-chloro-4-pyridinyl)-2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]ethanone.
What is the SMILES notation for 1-(2-chloro-4-pyridinyl)-2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]ethanone?
The canonical SMILES for 1-(2-chloro-4-pyridinyl)-2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]ethanone is O=C(CC1CCC(C(=O)Cc2ccn(-c3ccccc3F)n2)CC1)c1ccnc(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-pyridinyl)-2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]ethanone?
The InChIKey is WIBFGCVGRDWNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O2/c25-24-14-18(9-11-27-24)22(30)13-16-5-7-17(8-6-16)23(31)15-19-10-12-29(28-19)21-4-2-1-3-20(21)26/h1-4,9-12,14,16-17H,5-8,13,15H2.
What are the key properties of 1-(2-chloro-4-pyridinyl)-2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]ethanone?
1-(2-chloro-4-pyridinyl)-2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]ethanone has a molecular weight of 439.92 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-pyridinyl)-2-[4-[2-[1-(2-fluorophenyl)pyrazol-3-yl]acetyl]cyclohexyl]ethanone is sourced from PubChem (CID 58034040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).