3-(5-phenyl-1H-pyrazol-4-yl)propanenitrile

C12H11N3 — CID 121212690

IUPAC3-(5-phenyl-1H-pyrazol-4-yl)propanenitrile
SMILESN#CCCc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C12H11N3/c13-8-4-7-11-9-14-15-12(11)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7H2,(H,14,15)
InChIKeyUBOXFFCHZWLKAE-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.53
Rot. Bonds3

About 3-(5-phenyl-1H-pyrazol-4-yl)propanenitrile

3-(5-phenyl-1H-pyrazol-4-yl)propanenitrile (PubChem CID 121212690) has the molecular formula C12H11N3 and a molecular weight of 197.24 g/mol. Its IUPAC name is 3-(5-phenyl-1H-pyrazol-4-yl)propanenitrile.

Molecular Properties

Compound Name3-(5-phenyl-1H-pyrazol-4-yl)propanenitrile
PubChem CID121212690
Molecular FormulaC12H11N3
Molecular Weight197.24 g/mol
Exact Mass197.10
IUPAC Name3-(5-phenyl-1H-pyrazol-4-yl)propanenitrile
SMILESN#CCCc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C12H11N3/c13-8-4-7-11-9-14-15-12(11)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7H2,(H,14,15)
InChIKeyUBOXFFCHZWLKAE-UHFFFAOYSA-N
XLogP2.53
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-phenyl-1H-pyrazol-4-yl)propan-1-amine
CID 105453769
3-(5-phenyl-1H-pyrazol-4-yl)propanoic acid
CID 23006026
3-(5-phenyl-1H-pyrazol-4-yl)propanamide
CID 121212688
3-[2-[2-[2-(2-cyanoethyl)phenyl]ethynyl]phenyl]propanenitrile
CID 134843592
3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanenitrile
CID 171901720
N-benzyl-2-phenyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 3914171
1-(2-chlorophenyl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine
CID 60662974
1-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propan-2-ol
CID 3969875
N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1-pyridin-4-ylmethanamine
CID 60662763
4-(2-chloroethyl)-5-(4-fluorophenyl)-1H-pyrazole
CID 118289528
1-(6-methyl-2-pyridinyl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine
CID 60960570
2-ethyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-1-amine
CID 115616849

Frequently Asked Questions

What is the IUPAC name of 3-(5-phenyl-1H-pyrazol-4-yl)propanenitrile?
The IUPAC name of 3-(5-phenyl-1H-pyrazol-4-yl)propanenitrile (CID 121212690) is 3-(5-phenyl-1H-pyrazol-4-yl)propanenitrile.
What is the SMILES notation for 3-(5-phenyl-1H-pyrazol-4-yl)propanenitrile?
The canonical SMILES for 3-(5-phenyl-1H-pyrazol-4-yl)propanenitrile is N#CCCc1cn[nH]c1-c1ccccc1.
What is the InChIKey of 3-(5-phenyl-1H-pyrazol-4-yl)propanenitrile?
The InChIKey is UBOXFFCHZWLKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3/c13-8-4-7-11-9-14-15-12(11)10-5-2-1-3-6-10/h1-3,5-6,9H,4,7H2,(H,14,15).
What are the key properties of 3-(5-phenyl-1H-pyrazol-4-yl)propanenitrile?
3-(5-phenyl-1H-pyrazol-4-yl)propanenitrile has a molecular weight of 197.24 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-phenyl-1H-pyrazol-4-yl)propanenitrile is sourced from PubChem (CID 121212690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).