1-[(4-chlorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole

C12H12ClN3O2 — CID 846912

IUPAC1-[(4-chlorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN3O2/c1-8-12(16(17)18)9(2)15(14-8)7-10-3-5-11(13)6-4-10/h3-6H,7H2,1-2H3
InChIKeyVANLIIHBSYLYJL-UHFFFAOYSA-N
MW265.70 g/mol
LogP3.11
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole

1-[(4-chlorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole (PubChem CID 846912) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole
PubChem CID846912
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name1-[(4-chlorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN3O2/c1-8-12(16(17)18)9(2)15(14-8)7-10-3-5-11(13)6-4-10/h3-6H,7H2,1-2H3
InChIKeyVANLIIHBSYLYJL-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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole (CID 846912) is 1-[(4-chlorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole is Cc1nn(Cc2ccc(Cl)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole?
The InChIKey is VANLIIHBSYLYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-8-12(16(17)18)9(2)15(14-8)7-10-3-5-11(13)6-4-10/h3-6H,7H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole?
1-[(4-chlorophenyl)methyl]-3,5-dimethyl-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 1-[(4-chlorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole is sourced from PubChem (CID 846912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).