1-[(4-chlorophenyl)methyl]-6-methyl-5-nitroindazole

C15H12ClN3O2 — CID 46935409

IUPAC1-[(4-chlorophenyl)methyl]-6-methyl-5-nitroindazole
SMILESCc1cc2c(cnn2Cc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClN3O2/c1-10-6-15-12(7-14(10)19(20)21)8-17-18(15)9-11-2-4-13(16)5-3-11/h2-8H,9H2,1H3
InChIKeyQWWFYKAZFIWZPO-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.95
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-6-methyl-5-nitroindazole

1-[(4-chlorophenyl)methyl]-6-methyl-5-nitroindazole (PubChem CID 46935409) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-6-methyl-5-nitroindazole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-6-methyl-5-nitroindazole
PubChem CID46935409
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name1-[(4-chlorophenyl)methyl]-6-methyl-5-nitroindazole
SMILESCc1cc2c(cnn2Cc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClN3O2/c1-10-6-15-12(7-14(10)19(20)21)8-17-18(15)9-11-2-4-13(16)5-3-11/h2-8H,9H2,1H3
InChIKeyQWWFYKAZFIWZPO-UHFFFAOYSA-N
XLogP3.95
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.95
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]-6-methyl-5-nitroindazole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-6-methyl-5-nitroindazole (CID 46935409) is 1-[(4-chlorophenyl)methyl]-6-methyl-5-nitroindazole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-6-methyl-5-nitroindazole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-6-methyl-5-nitroindazole is Cc1cc2c(cnn2Cc2ccc(Cl)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-6-methyl-5-nitroindazole?
The InChIKey is QWWFYKAZFIWZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c1-10-6-15-12(7-14(10)19(20)21)8-17-18(15)9-11-2-4-13(16)5-3-11/h2-8H,9H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-6-methyl-5-nitroindazole?
1-[(4-chlorophenyl)methyl]-6-methyl-5-nitroindazole has a molecular weight of 301.73 g/mol, XLogP of 3.95, 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]-6-methyl-5-nitroindazole is sourced from PubChem (CID 46935409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).