1-[(4-methylphenyl)methyl]-3-nitropyrazole-4-carbonitrile

C12H10N4O2 — CID 2981508

IUPAC1-[(4-methylphenyl)methyl]-3-nitropyrazole-4-carbonitrile
SMILESCc1ccc(Cn2cc(C#N)c([N+](=O)[O-])n2)cc1
InChIInChI=1S/C12H10N4O2/c1-9-2-4-10(5-3-9)7-15-8-11(6-13)12(14-15)16(17)18/h2-5,8H,7H2,1H3
InChIKeyUQNKPYBUBDWJON-UHFFFAOYSA-N
MW242.24 g/mol
LogP2.02
Rot. Bonds3

About 1-[(4-methylphenyl)methyl]-3-nitropyrazole-4-carbonitrile

1-[(4-methylphenyl)methyl]-3-nitropyrazole-4-carbonitrile (PubChem CID 2981508) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-nitropyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3-nitropyrazole-4-carbonitrile
PubChem CID2981508
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name1-[(4-methylphenyl)methyl]-3-nitropyrazole-4-carbonitrile
SMILESCc1ccc(Cn2cc(C#N)c([N+](=O)[O-])n2)cc1
InChIInChI=1S/C12H10N4O2/c1-9-2-4-10(5-3-9)7-15-8-11(6-13)12(14-15)16(17)18/h2-5,8H,7H2,1H3
InChIKeyUQNKPYBUBDWJON-UHFFFAOYSA-N
XLogP2.02
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 52.02
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

4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole
CID 17024843
1-butyl-3-nitropyrazole-4-carbonitrile
CID 71392930
1-(2-fluoroethyl)-3-nitropyrazole-4-carbonitrile
CID 23329523
1-[(4-methylphenyl)methyl]-3-(4-nitrophenyl)-1,2,4-triazole
CID 60617431
1-[(4-methylphenyl)methyl]-3-nitro-1,2,4-triazole
CID 674555
4-chloro-1-[(3-methylphenyl)methyl]-3-nitropyrazole
CID 2991992
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine
CID 61175671
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid
CID 840117
4-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole
CID 61060050
1-amino-3-nitropyrazole-4-carbonitrile
CID 14952778
1-[(4-fluorophenyl)methyl]-3-methyl-4-nitropyrazole
CID 75500187
4-chloro-1-[(3,4-difluorophenyl)methyl]-3-nitropyrazole
CID 82930503

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-nitropyrazole-4-carbonitrile?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3-nitropyrazole-4-carbonitrile (CID 2981508) is 1-[(4-methylphenyl)methyl]-3-nitropyrazole-4-carbonitrile.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-nitropyrazole-4-carbonitrile?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-nitropyrazole-4-carbonitrile is Cc1ccc(Cn2cc(C#N)c([N+](=O)[O-])n2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-nitropyrazole-4-carbonitrile?
The InChIKey is UQNKPYBUBDWJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c1-9-2-4-10(5-3-9)7-15-8-11(6-13)12(14-15)16(17)18/h2-5,8H,7H2,1H3.
What are the key properties of 1-[(4-methylphenyl)methyl]-3-nitropyrazole-4-carbonitrile?
1-[(4-methylphenyl)methyl]-3-nitropyrazole-4-carbonitrile has a molecular weight of 242.24 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3-nitropyrazole-4-carbonitrile is sourced from PubChem (CID 2981508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).