2-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile

C26H22FN5O — CID 135355415

IUPAC2-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(F)c3C#N)c2)c(-c2ccc(C3CCCC3)nc2)cc1=O
InChIInChI=1S/C26H22FN5O/c1-31-16-22(19-14-30-32(15-19)25-8-4-7-23(27)21(25)12-28)20(11-26(31)33)18-9-10-24(29-13-18)17-5-2-3-6-17/h4,7-11,13-17H,2-3,5-6H2,1H3
InChIKeyIRZQXYQUSVHAAQ-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.97
Rot. Bonds4

About 2-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile

2-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile (PubChem CID 135355415) has the molecular formula C26H22FN5O and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
PubChem CID135355415
Molecular FormulaC26H22FN5O
Molecular Weight439.49 g/mol
Exact Mass439.18
IUPAC Name2-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(F)c3C#N)c2)c(-c2ccc(C3CCCC3)nc2)cc1=O
InChIInChI=1S/C26H22FN5O/c1-31-16-22(19-14-30-32(15-19)25-8-4-7-23(27)21(25)12-28)20(11-26(31)33)18-9-10-24(29-13-18)17-5-2-3-6-17/h4,7-11,13-17H,2-3,5-6H2,1H3
InChIKeyIRZQXYQUSVHAAQ-UHFFFAOYSA-N
XLogP4.97
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

FR-194921
CID 9821511
1-(4-(3-(4-fluorophenyl)-4-(pyridin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)ethanone
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6-(3-Fluorophenyl)-2-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]pyridazin-3-one
CID 168271869
6-(4-Fluorophenyl)-2-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]pyridazin-3-one
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6-(2-Fluorophenyl)-2-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]pyridazin-3-one
CID 168283386
6-(2-Phenylpyrazolo[1,5-a]pyridin-3-yl)-2-propylpyridazin-3-one
CID 10544406
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2381666
2-[(5E)-3-(2-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 2395667
(2Z)-2-[(5Z)-3-(4-fluorophenyl)-4-oxo-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2401707
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 16255048
3-(1,3-Diphenylpyrazol-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 44522290
(2E)-2-[(5E)-3-(4-fluorophenyl)-4-keto-5-[[1-phenyl-3-(3-pyridyl)pyrazol-4-yl]methylene]thiazolidin-2-ylidene]-3-keto-4,4-dimethyl-valeronitrile
CID 44601616

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile (CID 135355415) is 2-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile is Cn1cc(-c2cnn(-c3cccc(F)c3C#N)c2)c(-c2ccc(C3CCCC3)nc2)cc1=O.
What is the InChIKey of 2-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
The InChIKey is IRZQXYQUSVHAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O/c1-31-16-22(19-14-30-32(15-19)25-8-4-7-23(27)21(25)12-28)20(11-26(31)33)18-9-10-24(29-13-18)17-5-2-3-6-17/h4,7-11,13-17H,2-3,5-6H2,1H3.
What are the key properties of 2-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile?
2-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile has a molecular weight of 439.49 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 135355415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).