3-methyl-4-[(3-nitropyrazol-1-yl)methyl]benzonitrile

C12H10N4O2 — CID 114481367

IUPAC3-methyl-4-[(3-nitropyrazol-1-yl)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C12H10N4O2/c1-9-6-10(7-13)2-3-11(9)8-15-5-4-12(14-15)16(17)18/h2-6H,8H2,1H3
InChIKeyOTQFPWJOHHUJBW-UHFFFAOYSA-N
MW242.24 g/mol
LogP2.02
Rot. Bonds3

About 3-methyl-4-[(3-nitropyrazol-1-yl)methyl]benzonitrile

3-methyl-4-[(3-nitropyrazol-1-yl)methyl]benzonitrile (PubChem CID 114481367) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 3-methyl-4-[(3-nitropyrazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(3-nitropyrazol-1-yl)methyl]benzonitrile
PubChem CID114481367
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name3-methyl-4-[(3-nitropyrazol-1-yl)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C12H10N4O2/c1-9-6-10(7-13)2-3-11(9)8-15-5-4-12(14-15)16(17)18/h2-6H,8H2,1H3
InChIKeyOTQFPWJOHHUJBW-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

1-[(2-methylphenyl)methyl]-3-nitropyrazole
CID 2979126
3-methyl-4-[(4-nitropyrazol-1-yl)methyl]benzonitrile
CID 114481365
4-nitro-2-[(3-nitropyrazol-1-yl)methyl]aniline
CID 62195239
4-amino-1-[(4-cyano-2-methylphenyl)methyl]pyrazole-3-carboxamide
CID 107345349
1-[(4-ethylphenyl)methyl]-3-nitropyrazole
CID 118560160
methyl 2-[(3-nitropyrazol-1-yl)methyl]benzoate
CID 82969459
3-methyl-4-[(3-nitrophenoxy)methyl]benzonitrile
CID 114481581
4-[[4-(chloromethyl)imidazol-1-yl]methyl]-3-methylbenzonitrile
CID 106720819
1-(bromomethyl)-3-nitropyrazole
CID 58266069
4-[(3-formylpyrrol-1-yl)methyl]-3-methylbenzonitrile
CID 114484985
3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile
CID 114481351

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3-nitropyrazol-1-yl)methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[(3-nitropyrazol-1-yl)methyl]benzonitrile (CID 114481367) is 3-methyl-4-[(3-nitropyrazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[(3-nitropyrazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[(3-nitropyrazol-1-yl)methyl]benzonitrile is Cc1cc(C#N)ccc1Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of 3-methyl-4-[(3-nitropyrazol-1-yl)methyl]benzonitrile?
The InChIKey is OTQFPWJOHHUJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c1-9-6-10(7-13)2-3-11(9)8-15-5-4-12(14-15)16(17)18/h2-6H,8H2,1H3.
What are the key properties of 3-methyl-4-[(3-nitropyrazol-1-yl)methyl]benzonitrile?
3-methyl-4-[(3-nitropyrazol-1-yl)methyl]benzonitrile 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 3-methyl-4-[(3-nitropyrazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 114481367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).