4-[2-hydroxy-1-(1-propan-2-ylpyrazol-3-yl)propan-2-yl]benzonitrile

C16H19N3O — CID 115481635

IUPAC4-[2-hydroxy-1-(1-propan-2-ylpyrazol-3-yl)propan-2-yl]benzonitrile
SMILESCC(C)n1ccc(CC(C)(O)c2ccc(C#N)cc2)n1
InChIInChI=1S/C16H19N3O/c1-12(2)19-9-8-15(18-19)10-16(3,20)14-6-4-13(11-17)5-7-14/h4-9,12,20H,10H2,1-3H3
InChIKeyLXJDRPNXWBAICZ-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.79
Rot. Bonds4

About 4-[2-hydroxy-1-(1-propan-2-ylpyrazol-3-yl)propan-2-yl]benzonitrile

4-[2-hydroxy-1-(1-propan-2-ylpyrazol-3-yl)propan-2-yl]benzonitrile (PubChem CID 115481635) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 4-[2-hydroxy-1-(1-propan-2-ylpyrazol-3-yl)propan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-1-(1-propan-2-ylpyrazol-3-yl)propan-2-yl]benzonitrile
PubChem CID115481635
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name4-[2-hydroxy-1-(1-propan-2-ylpyrazol-3-yl)propan-2-yl]benzonitrile
SMILESCC(C)n1ccc(CC(C)(O)c2ccc(C#N)cc2)n1
InChIInChI=1S/C16H19N3O/c1-12(2)19-9-8-15(18-19)10-16(3,20)14-6-4-13(11-17)5-7-14/h4-9,12,20H,10H2,1-3H3
InChIKeyLXJDRPNXWBAICZ-UHFFFAOYSA-N
XLogP2.79
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(Hydroxymethyl)-1-methylpyrazol-4-yl]benzonitrile
CID 145962664
1-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-phenylpropan-2-ol
CID 3259972
(3R,4R)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenyl-3-(1-pyrrolidinyl)hexahydro-4-pyridinol
CID 87053364
3-[4-(Hydroxymethyl)-3-phenylpyrazolyl]propanenitrile
CID 2876459
(3R,4S)-3-(dimethylamino)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-phenylpiperidin-4-ol
CID 71687064
1-[(1,3-Dimethylpyrazol-4-yl)methyl]-4-phenyl-3-pyrrolidin-1-ylpiperidin-4-ol
CID 156601718
(E)-2-(4-tert-butylphenyl)-3-(2-ethyl-5-methylpyrazol-3-yl)-3-hydroxyprop-2-enenitrile
CID 139236834
8-[(1-Ethenyl-3-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 16673727
3-(3-Fluorophenyl)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 16673792
2-{5-[4-(1H-pyrazol-5-yl)phenyl]pyridin-3-yl}propan-2-ol
CID 121500067
3-[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-methylpyrazole-4-carbonitrile
CID 9902938
1,1,1,3,3,3-Hexafluoro-2-[4-(4-isocyano-1-methylpyrazol-3-yl)phenyl]propan-2-ol
CID 58977212

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-1-(1-propan-2-ylpyrazol-3-yl)propan-2-yl]benzonitrile?
The IUPAC name of 4-[2-hydroxy-1-(1-propan-2-ylpyrazol-3-yl)propan-2-yl]benzonitrile (CID 115481635) is 4-[2-hydroxy-1-(1-propan-2-ylpyrazol-3-yl)propan-2-yl]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-1-(1-propan-2-ylpyrazol-3-yl)propan-2-yl]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-1-(1-propan-2-ylpyrazol-3-yl)propan-2-yl]benzonitrile is CC(C)n1ccc(CC(C)(O)c2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[2-hydroxy-1-(1-propan-2-ylpyrazol-3-yl)propan-2-yl]benzonitrile?
The InChIKey is LXJDRPNXWBAICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-12(2)19-9-8-15(18-19)10-16(3,20)14-6-4-13(11-17)5-7-14/h4-9,12,20H,10H2,1-3H3.
What are the key properties of 4-[2-hydroxy-1-(1-propan-2-ylpyrazol-3-yl)propan-2-yl]benzonitrile?
4-[2-hydroxy-1-(1-propan-2-ylpyrazol-3-yl)propan-2-yl]benzonitrile has a molecular weight of 269.35 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-1-(1-propan-2-ylpyrazol-3-yl)propan-2-yl]benzonitrile is sourced from PubChem (CID 115481635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).