3-phenyl-1-propan-2-ylpyrazole-5-carbonitrile

C13H13N3 — CID 121211337

IUPAC3-phenyl-1-propan-2-ylpyrazole-5-carbonitrile
SMILESCC(C)n1nc(-c2ccccc2)cc1C#N
InChIInChI=1S/C13H13N3/c1-10(2)16-12(9-14)8-13(15-16)11-6-4-3-5-7-11/h3-8,10H,1-2H3
InChIKeyLIDYUUDOYNHWOG-UHFFFAOYSA-N
MW211.27 g/mol
LogP3.00
Rot. Bonds2

About 3-phenyl-1-propan-2-ylpyrazole-5-carbonitrile

3-phenyl-1-propan-2-ylpyrazole-5-carbonitrile (PubChem CID 121211337) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 3-phenyl-1-propan-2-ylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-phenyl-1-propan-2-ylpyrazole-5-carbonitrile
PubChem CID121211337
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name3-phenyl-1-propan-2-ylpyrazole-5-carbonitrile
SMILESCC(C)n1nc(-c2ccccc2)cc1C#N
InChIInChI=1S/C13H13N3/c1-10(2)16-12(9-14)8-13(15-16)11-6-4-3-5-7-11/h3-8,10H,1-2H3
InChIKeyLIDYUUDOYNHWOG-UHFFFAOYSA-N
XLogP3.00
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1-fluoroethyl)-3-phenyl-1-propan-2-ylpyrazole
CID 90162115
phenyl-(3-phenyl-1-propan-2-ylpyrazol-5-yl)methanone
CID 134910036
3-phenyl-1-propan-2-ylpyrazole-5-carboximidamide
CID 121211345
3-amino-5-(6-oxo-1-propan-2-ylpyridazin-3-yl)-6-phenylpyrazine-2-carbonitrile
CID 69331459
2,6-bis(5-phenyl-1-propan-2-ylpyrazol-3-yl)pyridine
CID 90863445
4-(1-methyl-5-phenylpyrazol-3-yl)benzonitrile
CID 143438272
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(3-phenyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167429065
2-[1-(dimethylamino)ethyl]-6-phenylpyridazin-3-one
CID 20977323
1-propan-2-yl-3-pyridin-4-ylpyrazol-5-amine
CID 67496076
3-oxo-6-phenyl-2-propylpyridazine-4-carbonitrile
CID 82446579
2-(5-amino-3-phenylpyrazol-1-yl)-4-methylpentanoic acid
CID 102354187
5-(tert-butylamino)-4-phenyl-1-propan-2-ylpyrrole-2-carbonitrile
CID 10707981

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-propan-2-ylpyrazole-5-carbonitrile?
The IUPAC name of 3-phenyl-1-propan-2-ylpyrazole-5-carbonitrile (CID 121211337) is 3-phenyl-1-propan-2-ylpyrazole-5-carbonitrile.
What is the SMILES notation for 3-phenyl-1-propan-2-ylpyrazole-5-carbonitrile?
The canonical SMILES for 3-phenyl-1-propan-2-ylpyrazole-5-carbonitrile is CC(C)n1nc(-c2ccccc2)cc1C#N.
What is the InChIKey of 3-phenyl-1-propan-2-ylpyrazole-5-carbonitrile?
The InChIKey is LIDYUUDOYNHWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-10(2)16-12(9-14)8-13(15-16)11-6-4-3-5-7-11/h3-8,10H,1-2H3.
What are the key properties of 3-phenyl-1-propan-2-ylpyrazole-5-carbonitrile?
3-phenyl-1-propan-2-ylpyrazole-5-carbonitrile has a molecular weight of 211.27 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-propan-2-ylpyrazole-5-carbonitrile is sourced from PubChem (CID 121211337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).