2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(5-phenylcyclooctyl)ethanone

C30H29F2N3O — CID 123535445

IUPAC2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(5-phenylcyclooctyl)ethanone
SMILESO=C(Cn1nc(-c2ccc(F)cc2)cc1-c1ccc(F)cn1)C1CCCC(c2ccccc2)CCC1
InChIInChI=1S/C30H29F2N3O/c31-25-14-12-23(13-15-25)28-18-29(27-17-16-26(32)19-33-27)35(34-28)20-30(36)24-10-4-8-22(9-5-11-24)21-6-2-1-3-7-21/h1-3,6-7,12-19,22,24H,4-5,8-11,20H2
InChIKeyVHUGVRMDOKQIBG-UHFFFAOYSA-N
MW485.58 g/mol
LogP7.21
Rot. Bonds6

About 2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(5-phenylcyclooctyl)ethanone

2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(5-phenylcyclooctyl)ethanone (PubChem CID 123535445) has the molecular formula C30H29F2N3O and a molecular weight of 485.58 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(5-phenylcyclooctyl)ethanone.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(5-phenylcyclooctyl)ethanone
PubChem CID123535445
Molecular FormulaC30H29F2N3O
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(5-phenylcyclooctyl)ethanone
SMILESO=C(Cn1nc(-c2ccc(F)cc2)cc1-c1ccc(F)cn1)C1CCCC(c2ccccc2)CCC1
InChIInChI=1S/C30H29F2N3O/c31-25-14-12-23(13-15-25)28-18-29(27-17-16-26(32)19-33-27)35(34-28)20-30(36)24-10-4-8-22(9-5-11-24)21-6-2-1-3-7-21/h1-3,6-7,12-19,22,24H,4-5,8-11,20H2
InChIKeyVHUGVRMDOKQIBG-UHFFFAOYSA-N
XLogP7.21
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-1-phenyl-3-(1-phenyl-3-(pyridin-3-yl)-1H-pyrazol-4-yl)prop-2-en-1-one
CID 5337381
US10214512, Example 170-a
CID 139268880
US10214512, Example 170-b
CID 139268881
(E)-1-phenyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
CID 9026844
(E)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenyl-pyrazol-4-yl]prop-2-en-1-one
CID 46703358
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-pyridin-2-ylprop-2-en-1-one
CID 137651246
N,N-dimethyl{2-[4-(p-fluorophenyl)-5-(4-pyridyl)-1-pyrazolyl]ethyl}amine
CID 15888328
1-[1-[2-(4-Fluorophenyl)ethyl]-3-pyridin-2-ylpyrazol-5-yl]propan-1-one
CID 68230044
(E)-3-[3-(4-fluorophenyl)-1-phenyl-pyrazol-4-yl]-1-phenyl-prop-2-en-1-one
CID 5816492
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-pyridin-3-ylpropanamide
CID 17537287
N-(2-fluorophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetamide
CID 156011388
N-(2-fluorophenyl)-2-[5-(6-methyl-2-pyridinyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetamide
CID 156011682

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(5-phenylcyclooctyl)ethanone?
The IUPAC name of 2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(5-phenylcyclooctyl)ethanone (CID 123535445) is 2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(5-phenylcyclooctyl)ethanone.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(5-phenylcyclooctyl)ethanone?
The canonical SMILES for 2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(5-phenylcyclooctyl)ethanone is O=C(Cn1nc(-c2ccc(F)cc2)cc1-c1ccc(F)cn1)C1CCCC(c2ccccc2)CCC1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(5-phenylcyclooctyl)ethanone?
The InChIKey is VHUGVRMDOKQIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3O/c31-25-14-12-23(13-15-25)28-18-29(27-17-16-26(32)19-33-27)35(34-28)20-30(36)24-10-4-8-22(9-5-11-24)21-6-2-1-3-7-21/h1-3,6-7,12-19,22,24H,4-5,8-11,20H2.
What are the key properties of 2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(5-phenylcyclooctyl)ethanone?
2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(5-phenylcyclooctyl)ethanone has a molecular weight of 485.58 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-(5-phenylcyclooctyl)ethanone is sourced from PubChem (CID 123535445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).