4-(3-nitropyrazol-1-yl)benzonitrile

C10H6N4O2 — CID 129139751

IUPAC4-(3-nitropyrazol-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2ccc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C10H6N4O2/c11-7-8-1-3-9(4-2-8)13-6-5-10(12-13)14(15)16/h1-6H
InChIKeyJPPOHOHPQUMOOA-UHFFFAOYSA-N
MW214.18 g/mol
LogP1.65
Rot. Bonds2

About 4-(3-nitropyrazol-1-yl)benzonitrile

4-(3-nitropyrazol-1-yl)benzonitrile (PubChem CID 129139751) has the molecular formula C10H6N4O2 and a molecular weight of 214.18 g/mol. Its IUPAC name is 4-(3-nitropyrazol-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-nitropyrazol-1-yl)benzonitrile
PubChem CID129139751
Molecular FormulaC10H6N4O2
Molecular Weight214.18 g/mol
Exact Mass214.05
IUPAC Name4-(3-nitropyrazol-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2ccc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C10H6N4O2/c11-7-8-1-3-9(4-2-8)13-6-5-10(12-13)14(15)16/h1-6H
InChIKeyJPPOHOHPQUMOOA-UHFFFAOYSA-N
XLogP1.65
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 51.65
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-nitropyrazol-1-yl)benzonitrile?
The IUPAC name of 4-(3-nitropyrazol-1-yl)benzonitrile (CID 129139751) is 4-(3-nitropyrazol-1-yl)benzonitrile.
What is the SMILES notation for 4-(3-nitropyrazol-1-yl)benzonitrile?
The canonical SMILES for 4-(3-nitropyrazol-1-yl)benzonitrile is N#Cc1ccc(-n2ccc([N+](=O)[O-])n2)cc1.
What is the InChIKey of 4-(3-nitropyrazol-1-yl)benzonitrile?
The InChIKey is JPPOHOHPQUMOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4O2/c11-7-8-1-3-9(4-2-8)13-6-5-10(12-13)14(15)16/h1-6H.
What are the key properties of 4-(3-nitropyrazol-1-yl)benzonitrile?
4-(3-nitropyrazol-1-yl)benzonitrile has a molecular weight of 214.18 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitropyrazol-1-yl)benzonitrile is sourced from PubChem (CID 129139751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).