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

C11H11N3O2 — CID 4581447

IUPAC1-[(3-methylphenyl)methyl]-4-nitropyrazole
SMILESCc1cccc(Cn2cc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C11H11N3O2/c1-9-3-2-4-10(5-9)7-13-8-11(6-12-13)14(15)16/h2-6,8H,7H2,1H3
InChIKeyRWAXUQGGIRTSSW-UHFFFAOYSA-N
MW217.23 g/mol
LogP2.15
Rot. Bonds3

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

1-[(3-methylphenyl)methyl]-4-nitropyrazole (PubChem CID 4581447) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-4-nitropyrazole.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-4-nitropyrazole
PubChem CID4581447
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name1-[(3-methylphenyl)methyl]-4-nitropyrazole
SMILESCc1cccc(Cn2cc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C11H11N3O2/c1-9-3-2-4-10(5-9)7-13-8-11(6-12-13)14(15)16/h2-6,8H,7H2,1H3
InChIKeyRWAXUQGGIRTSSW-UHFFFAOYSA-N
XLogP2.15
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3-methylphenyl)methyl]-4-nitropyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamic acid
CID 130338861
3-[(4-nitropyrazol-1-yl)methyl]pyridine
CID 167777500
4-chloro-1-[(3-methylphenyl)methyl]-3-nitropyrazole
CID 2991992
2-nitro-4-[(4-nitropyrazol-1-yl)methyl]aniline
CID 55046334
1-[(3-methylphenyl)methyl]pyrazol-4-amine
CID 7017120
2-chloro-4-[(4-nitropyrazol-1-yl)methyl]pyridine
CID 62300486
[1-[(3-methylphenyl)methyl]pyrazol-4-yl]methanol
CID 62730723
1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanone
CID 62727631
2-bromo-3-methyl-5-[(4-nitropyrazol-1-yl)methyl]pyridine
CID 162520181
N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
CID 19336158
2-[(3-methylphenyl)methyl]-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid
CID 119243383
1-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide
CID 19478448

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-4-nitropyrazole?
The IUPAC name of 1-[(3-methylphenyl)methyl]-4-nitropyrazole (CID 4581447) is 1-[(3-methylphenyl)methyl]-4-nitropyrazole.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-4-nitropyrazole?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-4-nitropyrazole is Cc1cccc(Cn2cc([N+](=O)[O-])cn2)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-4-nitropyrazole?
The InChIKey is RWAXUQGGIRTSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-9-3-2-4-10(5-9)7-13-8-11(6-12-13)14(15)16/h2-6,8H,7H2,1H3.
What are the key properties of 1-[(3-methylphenyl)methyl]-4-nitropyrazole?
1-[(3-methylphenyl)methyl]-4-nitropyrazole has a molecular weight of 217.23 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-4-nitropyrazole is sourced from PubChem (CID 4581447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).