4-(4-methylphenyl)-6-oxo-2-(1-pentylpyrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile

C22H23F3N4O — CID 122362845

IUPAC4-(4-methylphenyl)-6-oxo-2-(1-pentylpyrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESCCCCCn1cc(C2(C(F)(F)F)CC(c3ccc(C)cc3)=C(C#N)C(=O)N2)cn1
InChIInChI=1S/C22H23F3N4O/c1-3-4-5-10-29-14-17(13-27-29)21(22(23,24)25)11-18(19(12-26)20(30)28-21)16-8-6-15(2)7-9-16/h6-9,13-14H,3-5,10-11H2,1-2H3,(H,28,30)
InChIKeyKNPQKIITFKRJFL-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.64
Rot. Bonds6

About 4-(4-methylphenyl)-6-oxo-2-(1-pentylpyrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile

4-(4-methylphenyl)-6-oxo-2-(1-pentylpyrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (PubChem CID 122362845) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is 4-(4-methylphenyl)-6-oxo-2-(1-pentylpyrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methylphenyl)-6-oxo-2-(1-pentylpyrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
PubChem CID122362845
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name4-(4-methylphenyl)-6-oxo-2-(1-pentylpyrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESCCCCCn1cc(C2(C(F)(F)F)CC(c3ccc(C)cc3)=C(C#N)C(=O)N2)cn1
InChIInChI=1S/C22H23F3N4O/c1-3-4-5-10-29-14-17(13-27-29)21(22(23,24)25)11-18(19(12-26)20(30)28-21)16-8-6-15(2)7-9-16/h6-9,13-14H,3-5,10-11H2,1-2H3,(H,28,30)
InChIKeyKNPQKIITFKRJFL-UHFFFAOYSA-N
XLogP4.64
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-6-oxo-2-(1-pentylpyrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The IUPAC name of 4-(4-methylphenyl)-6-oxo-2-(1-pentylpyrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (CID 122362845) is 4-(4-methylphenyl)-6-oxo-2-(1-pentylpyrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.
What is the SMILES notation for 4-(4-methylphenyl)-6-oxo-2-(1-pentylpyrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The canonical SMILES for 4-(4-methylphenyl)-6-oxo-2-(1-pentylpyrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is CCCCCn1cc(C2(C(F)(F)F)CC(c3ccc(C)cc3)=C(C#N)C(=O)N2)cn1.
What is the InChIKey of 4-(4-methylphenyl)-6-oxo-2-(1-pentylpyrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The InChIKey is KNPQKIITFKRJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O/c1-3-4-5-10-29-14-17(13-27-29)21(22(23,24)25)11-18(19(12-26)20(30)28-21)16-8-6-15(2)7-9-16/h6-9,13-14H,3-5,10-11H2,1-2H3,(H,28,30).
What are the key properties of 4-(4-methylphenyl)-6-oxo-2-(1-pentylpyrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
4-(4-methylphenyl)-6-oxo-2-(1-pentylpyrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile has a molecular weight of 416.45 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-6-oxo-2-(1-pentylpyrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 122362845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).