5-chloro-3-methyl-1-[(2-methylphenyl)methyl]-4-nitropyrazole

C12H12ClN3O2 — CID 66014694

IUPAC5-chloro-3-methyl-1-[(2-methylphenyl)methyl]-4-nitropyrazole
SMILESCc1ccccc1Cn1nc(C)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H12ClN3O2/c1-8-5-3-4-6-10(8)7-15-12(13)11(16(17)18)9(2)14-15/h3-6H,7H2,1-2H3
InChIKeyHFDWYVJMBNGZIC-UHFFFAOYSA-N
MW265.70 g/mol
LogP3.11
Rot. Bonds3

About 5-chloro-3-methyl-1-[(2-methylphenyl)methyl]-4-nitropyrazole

5-chloro-3-methyl-1-[(2-methylphenyl)methyl]-4-nitropyrazole (PubChem CID 66014694) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 5-chloro-3-methyl-1-[(2-methylphenyl)methyl]-4-nitropyrazole.

Molecular Properties

Compound Name5-chloro-3-methyl-1-[(2-methylphenyl)methyl]-4-nitropyrazole
PubChem CID66014694
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name5-chloro-3-methyl-1-[(2-methylphenyl)methyl]-4-nitropyrazole
SMILESCc1ccccc1Cn1nc(C)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H12ClN3O2/c1-8-5-3-4-6-10(8)7-15-12(13)11(16(17)18)9(2)14-15/h3-6H,7H2,1-2H3
InChIKeyHFDWYVJMBNGZIC-UHFFFAOYSA-N
XLogP3.11
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 53.11
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'}

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Related Compounds

5-chloro-1-[(2-methylphenyl)methyl]-4-nitro-3-propan-2-ylpyrazole
CID 66015495
5-chloro-3-(methoxymethyl)-1-[(2-methylphenyl)methyl]-4-nitropyrazole
CID 66016294
5-chloro-3,4-dimethyl-1-[(2-methylphenyl)methyl]pyrazole
CID 66015296
2-chloro-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyridine
CID 55075456
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 7015130
1-[(2-bromophenyl)methyl]-5-chloro-3-ethyl-4-nitropyrazole
CID 66014509
1-[(2-cyclopropylphenyl)methyl]-3-methyl-4-nitropyrazol-5-amine
CID 79973244
(1,3-dimethyl-4-nitropyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19479029
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
CID 19407793
1-[(2-methylphenyl)methyl]-3-nitropyrazole
CID 2979126
3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole
CID 9453009
1-benzyl-5-chloro-4-nitro-3-propan-2-ylpyrazole
CID 66022587

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-1-[(2-methylphenyl)methyl]-4-nitropyrazole?
The IUPAC name of 5-chloro-3-methyl-1-[(2-methylphenyl)methyl]-4-nitropyrazole (CID 66014694) is 5-chloro-3-methyl-1-[(2-methylphenyl)methyl]-4-nitropyrazole.
What is the SMILES notation for 5-chloro-3-methyl-1-[(2-methylphenyl)methyl]-4-nitropyrazole?
The canonical SMILES for 5-chloro-3-methyl-1-[(2-methylphenyl)methyl]-4-nitropyrazole is Cc1ccccc1Cn1nc(C)c([N+](=O)[O-])c1Cl.
What is the InChIKey of 5-chloro-3-methyl-1-[(2-methylphenyl)methyl]-4-nitropyrazole?
The InChIKey is HFDWYVJMBNGZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-8-5-3-4-6-10(8)7-15-12(13)11(16(17)18)9(2)14-15/h3-6H,7H2,1-2H3.
What are the key properties of 5-chloro-3-methyl-1-[(2-methylphenyl)methyl]-4-nitropyrazole?
5-chloro-3-methyl-1-[(2-methylphenyl)methyl]-4-nitropyrazole has a molecular weight of 265.70 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-1-[(2-methylphenyl)methyl]-4-nitropyrazole is sourced from PubChem (CID 66014694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).