3-[4-(2-nitrophenyl)pyrazol-1-yl]propanenitrile

C12H10N4O2 — CID 75503069

IUPAC3-[4-(2-nitrophenyl)pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(-c2ccccc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H10N4O2/c13-6-3-7-15-9-10(8-14-15)11-4-1-2-5-12(11)16(17)18/h1-2,4-5,8-9H,3,7H2
InChIKeyAVYCVXHBJHCTIK-UHFFFAOYSA-N
MW242.24 g/mol
LogP2.37
Rot. Bonds4

About 3-[4-(2-nitrophenyl)pyrazol-1-yl]propanenitrile

3-[4-(2-nitrophenyl)pyrazol-1-yl]propanenitrile (PubChem CID 75503069) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 3-[4-(2-nitrophenyl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(2-nitrophenyl)pyrazol-1-yl]propanenitrile
PubChem CID75503069
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name3-[4-(2-nitrophenyl)pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(-c2ccccc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H10N4O2/c13-6-3-7-15-9-10(8-14-15)11-4-1-2-5-12(11)16(17)18/h1-2,4-5,8-9H,3,7H2
InChIKeyAVYCVXHBJHCTIK-UHFFFAOYSA-N
XLogP2.37
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1,1,1-trifluoro-3-[4-(2-nitrophenyl)pyrazol-1-yl]propan-2-ol
CID 99705763
3-[4-(4-fluorophenyl)pyrazol-1-yl]propanenitrile
CID 79016874
3-[4-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile
CID 82115258
3-[3-(2-bromophenyl)-4-formylpyrazol-1-yl]propanenitrile
CID 3610684
1-[1-[2-(2-nitrophenyl)ethyl]pyrazol-4-yl]ethanone
CID 63064038
1-nitro-2-phenylbenzene;pyridine
CID 174774599
2-methyl-2-[4-(2-nitrophenyl)phenyl]propanenitrile
CID 71188452
3-(4-acetylpyrazol-1-yl)propanenitrile
CID 122240670
2-[4-(4-nitrophenyl)pyrazol-1-yl]ethyl N,N-dimethylcarbamate
CID 86799222
[3-(cyanomethyl)-3-[4-(3-nitro-2-phenylmethoxyphenyl)pyrazol-1-yl]azetidin-1-yl]methanesulfinate
CID 135147559
3-[4-(3-chloro-4-methoxyphenyl)pyrazol-1-yl]propanenitrile
CID 82121835
4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole
CID 118636159

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-nitrophenyl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-(2-nitrophenyl)pyrazol-1-yl]propanenitrile (CID 75503069) is 3-[4-(2-nitrophenyl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(2-nitrophenyl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(2-nitrophenyl)pyrazol-1-yl]propanenitrile is N#CCCn1cc(-c2ccccc2[N+](=O)[O-])cn1.
What is the InChIKey of 3-[4-(2-nitrophenyl)pyrazol-1-yl]propanenitrile?
The InChIKey is AVYCVXHBJHCTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c13-6-3-7-15-9-10(8-14-15)11-4-1-2-5-12(11)16(17)18/h1-2,4-5,8-9H,3,7H2.
What are the key properties of 3-[4-(2-nitrophenyl)pyrazol-1-yl]propanenitrile?
3-[4-(2-nitrophenyl)pyrazol-1-yl]propanenitrile has a molecular weight of 242.24 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-nitrophenyl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 75503069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).