2-(3,5-dimethylpyrazol-1-yl)-4-phenylcyclohexane-1-carbonitrile

C18H21N3 — CID 43292067

IUPAC2-(3,5-dimethylpyrazol-1-yl)-4-phenylcyclohexane-1-carbonitrile
SMILESCc1cc(C)n(C2CC(c3ccccc3)CCC2C#N)n1
InChIInChI=1S/C18H21N3/c1-13-10-14(2)21(20-13)18-11-16(8-9-17(18)12-19)15-6-4-3-5-7-15/h3-7,10,16-18H,8-9,11H2,1-2H3
InChIKeyBFVGUZDJEHRIGQ-UHFFFAOYSA-N
MW279.39 g/mol
LogP4.15
Rot. Bonds2

About 2-(3,5-dimethylpyrazol-1-yl)-4-phenylcyclohexane-1-carbonitrile

2-(3,5-dimethylpyrazol-1-yl)-4-phenylcyclohexane-1-carbonitrile (PubChem CID 43292067) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-4-phenylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-4-phenylcyclohexane-1-carbonitrile
PubChem CID43292067
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-4-phenylcyclohexane-1-carbonitrile
SMILESCc1cc(C)n(C2CC(c3ccccc3)CCC2C#N)n1
InChIInChI=1S/C18H21N3/c1-13-10-14(2)21(20-13)18-11-16(8-9-17(18)12-19)15-6-4-3-5-7-15/h3-7,10,16-18H,8-9,11H2,1-2H3
InChIKeyBFVGUZDJEHRIGQ-UHFFFAOYSA-N
XLogP4.15
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-morpholin-4-yl-4-phenylcyclohexane-1-carbonitrile
CID 43291512
2-(2-methylmorpholin-4-yl)-4-phenylcyclohexane-1-carbonitrile
CID 43291574
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexane-1-carbonitrile
CID 43293128
2-[1-cyclopropylethyl(methyl)amino]-4-phenylcyclohexane-1-carbonitrile
CID 43569121
2-[(2-hydroxy-2-methylpropyl)-methylamino]-4-phenylcyclohexane-1-carbonitrile
CID 79380287
2-hexoxy-4-phenylcyclohexane-1-carbonitrile
CID 43292764
2-(2-methyloxolan-3-yl)sulfanyl-4-phenylcyclohexane-1-carbonitrile
CID 107749433
4-tert-butyl-2-(3,5-dimethylpyrazol-1-yl)cyclohexan-1-amine
CID 16783199
4-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile
CID 43293010
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-phenylcyclohexan-1-amine
CID 64633206
trans-(1R,2S)-2-phenylcyclopropane-1-carbonitrile
CID 6427548
benzene;cyclopropylbenzene
CID 144638417

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-4-phenylcyclohexane-1-carbonitrile?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-4-phenylcyclohexane-1-carbonitrile (CID 43292067) is 2-(3,5-dimethylpyrazol-1-yl)-4-phenylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-4-phenylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-4-phenylcyclohexane-1-carbonitrile is Cc1cc(C)n(C2CC(c3ccccc3)CCC2C#N)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-4-phenylcyclohexane-1-carbonitrile?
The InChIKey is BFVGUZDJEHRIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-13-10-14(2)21(20-13)18-11-16(8-9-17(18)12-19)15-6-4-3-5-7-15/h3-7,10,16-18H,8-9,11H2,1-2H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-4-phenylcyclohexane-1-carbonitrile?
2-(3,5-dimethylpyrazol-1-yl)-4-phenylcyclohexane-1-carbonitrile has a molecular weight of 279.39 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-4-phenylcyclohexane-1-carbonitrile is sourced from PubChem (CID 43292067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).