2,5-dimethyloctane;ethane;4-[3-formyl-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile

C30H41N3O — CID 144862827

IUPAC2,5-dimethyloctane;ethane;4-[3-formyl-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
SMILESCC.CCCC(C)CCC(C)C.Cc1ccc(-c2cc(C=O)nn2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H13N3O.C10H22.C2H6/c1-13-2-6-15(7-3-13)18-10-16(12-22)20-21(18)17-8-4-14(11-19)5-9-17;1-5-6-10(4)8-7-9(2)3;1-2/h2-10,12H,1H3;9-10H,5-8H2,1-4H3;1-2H3
InChIKeyJHDQWPRQBDJQJE-UHFFFAOYSA-N
MW459.68 g/mol
LogP8.42
Rot. Bonds8

About 2,5-dimethyloctane;ethane;4-[3-formyl-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile

2,5-dimethyloctane;ethane;4-[3-formyl-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile (PubChem CID 144862827) has the molecular formula C30H41N3O and a molecular weight of 459.68 g/mol. Its IUPAC name is 2,5-dimethyloctane;ethane;4-[3-formyl-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2,5-dimethyloctane;ethane;4-[3-formyl-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
PubChem CID144862827
Molecular FormulaC30H41N3O
Molecular Weight459.68 g/mol
Exact Mass459.32
IUPAC Name2,5-dimethyloctane;ethane;4-[3-formyl-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
SMILESCC.CCCC(C)CCC(C)C.Cc1ccc(-c2cc(C=O)nn2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H13N3O.C10H22.C2H6/c1-13-2-6-15(7-3-13)18-10-16(12-22)20-21(18)17-8-4-14(11-19)5-9-17;1-5-6-10(4)8-7-9(2)3;1-2/h2-10,12H,1H3;9-10H,5-8H2,1-4H3;1-2H3
InChIKeyJHDQWPRQBDJQJE-UHFFFAOYSA-N
XLogP8.42
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.68
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
CID 118152156
1-(4-cyanophenyl)-N-(2-ethylpentyl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 144862759
methyl 1-(4-cyanophenyl)-5-(4-methylphenyl)pyrazole-3-carboxylate
CID 118142192
1-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carbaldehyde
CID 115036746
1-(4-methylphenyl)-5-(4-propylphenyl)pyrazole-3-carbonitrile
CID 82220313
4-[5-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-3-formylpyrazol-1-yl]benzonitrile
CID 167185516
4-[5-(4-cyanophenyl)-3-methylpyrazol-1-yl]benzamide
CID 57334621
(E)-2-methyl-3-[1-(4-methylphenyl)-5-phenylpyrazol-3-yl]prop-2-enenitrile
CID 22086547
5-(4-methylphenyl)-1-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile
CID 19886221
4-[3-[2-(4-ethylcyclohexyl)ethoxy]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
CID 145029463
5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazole-3-carbaldehyde
CID 54077138
4-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile
CID 138473561

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyloctane;ethane;4-[3-formyl-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 2,5-dimethyloctane;ethane;4-[3-formyl-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile (CID 144862827) is 2,5-dimethyloctane;ethane;4-[3-formyl-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2,5-dimethyloctane;ethane;4-[3-formyl-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2,5-dimethyloctane;ethane;4-[3-formyl-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile is CC.CCCC(C)CCC(C)C.Cc1ccc(-c2cc(C=O)nn2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 2,5-dimethyloctane;ethane;4-[3-formyl-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile?
The InChIKey is JHDQWPRQBDJQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O.C10H22.C2H6/c1-13-2-6-15(7-3-13)18-10-16(12-22)20-21(18)17-8-4-14(11-19)5-9-17;1-5-6-10(4)8-7-9(2)3;1-2/h2-10,12H,1H3;9-10H,5-8H2,1-4H3;1-2H3.
What are the key properties of 2,5-dimethyloctane;ethane;4-[3-formyl-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile?
2,5-dimethyloctane;ethane;4-[3-formyl-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile has a molecular weight of 459.68 g/mol, XLogP of 8.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyloctane;ethane;4-[3-formyl-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 144862827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).