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

C13H13N3 — CID 39242818

IUPAC1-phenyl-5-propan-2-ylpyrazole-3-carbonitrile
SMILESCC(C)c1cc(C#N)nn1-c1ccccc1
InChIInChI=1S/C13H13N3/c1-10(2)13-8-11(9-14)15-16(13)12-6-4-3-5-7-12/h3-8,10H,1-2H3
InChIKeyDZUMLOUYVRBYLF-UHFFFAOYSA-N
MW211.27 g/mol
LogP2.87
Rot. Bonds2

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

1-phenyl-5-propan-2-ylpyrazole-3-carbonitrile (PubChem CID 39242818) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 1-phenyl-5-propan-2-ylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-phenyl-5-propan-2-ylpyrazole-3-carbonitrile
PubChem CID39242818
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name1-phenyl-5-propan-2-ylpyrazole-3-carbonitrile
SMILESCC(C)c1cc(C#N)nn1-c1ccccc1
InChIInChI=1S/C13H13N3/c1-10(2)13-8-11(9-14)15-16(13)12-6-4-3-5-7-12/h3-8,10H,1-2H3
InChIKeyDZUMLOUYVRBYLF-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-(2-methylpropyl)phenyl]-1-phenylpyrazole-3-carbonitrile
CID 82220312
5-(methoxymethoxy)-1-phenylpyrazole-3-carbonitrile
CID 139667768
3-(bromomethyl)-1-phenyl-5-propan-2-ylpyrazole
CID 22832010
4-(1-phenyl-5-propan-2-ylpyrazol-3-yl)morpholine
CID 11694700
5-(1,2-dimethylbenzimidazol-5-yl)-1-phenylpyrazole-3-carbonitrile
CID 94962125
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-cyano-1-phenylpyrazole-5-carboxamide
CID 134397760
4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-6-carbonitrile
CID 126743745
1-benzyl-5-methylpyrazole-3-carbonitrile
CID 66958933
4-(3-methyl-5-propan-2-ylpyrazol-1-yl)pyridine
CID 118344839
1-(3-methylphenyl)-5-pyridin-2-ylpyrazole-3-carbonitrile
CID 82220283
1-(3-methylphenyl)-5-[4-(2-methylpropyl)phenyl]pyrazole-3-carbonitrile
CID 94962258
3-cyano-1-(4-fluorophenyl)pyrazole-5-carboxylic acid
CID 82390742

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5-propan-2-ylpyrazole-3-carbonitrile?
The IUPAC name of 1-phenyl-5-propan-2-ylpyrazole-3-carbonitrile (CID 39242818) is 1-phenyl-5-propan-2-ylpyrazole-3-carbonitrile.
What is the SMILES notation for 1-phenyl-5-propan-2-ylpyrazole-3-carbonitrile?
The canonical SMILES for 1-phenyl-5-propan-2-ylpyrazole-3-carbonitrile is CC(C)c1cc(C#N)nn1-c1ccccc1.
What is the InChIKey of 1-phenyl-5-propan-2-ylpyrazole-3-carbonitrile?
The InChIKey is DZUMLOUYVRBYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-10(2)13-8-11(9-14)15-16(13)12-6-4-3-5-7-12/h3-8,10H,1-2H3.
What are the key properties of 1-phenyl-5-propan-2-ylpyrazole-3-carbonitrile?
1-phenyl-5-propan-2-ylpyrazole-3-carbonitrile has a molecular weight of 211.27 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5-propan-2-ylpyrazole-3-carbonitrile is sourced from PubChem (CID 39242818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).