2-(3,5-dimethyl-4-nitropyrazol-1-yl)-5-methylbenzonitrile

C13H12N4O2 — CID 107928015

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-5-methylbenzonitrile
SMILESCc1ccc(-n2nc(C)c([N+](=O)[O-])c2C)c(C#N)c1
InChIInChI=1S/C13H12N4O2/c1-8-4-5-12(11(6-8)7-14)16-10(3)13(17(18)19)9(2)15-16/h4-6H,1-3H3
InChIKeySABSUOCVKPJMLZ-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.58
Rot. Bonds2

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-5-methylbenzonitrile

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-5-methylbenzonitrile (PubChem CID 107928015) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-5-methylbenzonitrile
PubChem CID107928015
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-5-methylbenzonitrile
SMILESCc1ccc(-n2nc(C)c([N+](=O)[O-])c2C)c(C#N)c1
InChIInChI=1S/C13H12N4O2/c1-8-4-5-12(11(6-8)7-14)16-10(3)13(17(18)19)9(2)15-16/h4-6H,1-3H3
InChIKeySABSUOCVKPJMLZ-UHFFFAOYSA-N
XLogP2.58
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.58
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

3,5-dimethyl-1-(2-methylphenyl)-4-nitropyrazole
CID 50887934
3-bromo-4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid
CID 82800709
2-(4,5-dimethylimidazol-1-yl)-5-methylbenzonitrile
CID 107928017
5-bromo-2-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid
CID 114896055
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-methoxybenzoic acid
CID 81302139
4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzenesulfonyl chloride
CID 98468395
2-[5-(4-methylphenyl)tetrazol-2-yl]-5-nitrobenzonitrile
CID 9196006
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-nitroaniline
CID 55080397
[5-nitro-2-(3,4,5-trimethylpyrazol-1-yl)phenyl]methanol
CID 61224977
1-(2,5-dimethylphenyl)-3,5-dimethylpyrazole-4-carbonitrile
CID 39246638
3-chloro-6-(3,5-dimethyl-4-nitropyrazol-1-yl)pyridazine
CID 12562847
1-(3-fluoro-2-nitrophenyl)-3,4,5-trimethylpyrazole
CID 62690850

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-5-methylbenzonitrile?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-5-methylbenzonitrile (CID 107928015) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-5-methylbenzonitrile.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-5-methylbenzonitrile?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-5-methylbenzonitrile is Cc1ccc(-n2nc(C)c([N+](=O)[O-])c2C)c(C#N)c1.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-5-methylbenzonitrile?
The InChIKey is SABSUOCVKPJMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-8-4-5-12(11(6-8)7-14)16-10(3)13(17(18)19)9(2)15-16/h4-6H,1-3H3.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-5-methylbenzonitrile?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-5-methylbenzonitrile has a molecular weight of 256.26 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-5-methylbenzonitrile is sourced from PubChem (CID 107928015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).