3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole

C16H13N3O2 — CID 15505645

IUPAC3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole
SMILESCc1cc(-c2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)n1
InChIInChI=1S/C16H13N3O2/c1-12-11-16(13-7-9-15(10-8-13)19(20)21)18(17-12)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyXDNLGHMVSAIZCV-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.76
Rot. Bonds3

About 3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole

3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole (PubChem CID 15505645) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole.

Molecular Properties

Compound Name3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole
PubChem CID15505645
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole
SMILESCc1cc(-c2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)n1
InChIInChI=1S/C16H13N3O2/c1-12-11-16(13-7-9-15(10-8-13)19(20)21)18(17-12)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyXDNLGHMVSAIZCV-UHFFFAOYSA-N
XLogP3.76
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.76
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

2-(3-methyl-1,5-diphenyl-1H-pyrazol-4-yl)acetonitrile
CID 477596
3-methyl-1-(4-nitrophenyl)-4-phenyl-1H-pyrazol-5-amine
CID 1263645
1,5-Diphenyl-3-methyl-1H-pyrazole
CID 5191592
1,5-Diphenyl-3-trifluoromethyl-1H-pyrazole
CID 10424186
3,5-Dimethyl-1-(4-nitrophenyl)-1H-pyrazole
CID 252929
1,3,5-Triphenylpyrazole
CID 626614
4-Ethyl-3-methyl-1,5-diphenyl-1H-pyrazole
CID 5327637
1,3-Diphenyl-1H-pyrazole-5-carbonitrile
CID 542822
1,3-Diphenyl-1,4,5,6,7,8-hexahydro-cycloheptapyrazole
CID 15453872
ST080982
CID 555237
5-(4-Nitrophenyl)-1,3-diphenylpyrazole
CID 4350772
5-(4-Fluoro-phenyl)-1-(4-nitro-phenyl)-3-trifluoromethyl-1H-pyrazole
CID 11792223

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole?
The IUPAC name of 3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole (CID 15505645) is 3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole.
What is the SMILES notation for 3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole?
The canonical SMILES for 3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole is Cc1cc(-c2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)n1.
What is the InChIKey of 3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole?
The InChIKey is XDNLGHMVSAIZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-12-11-16(13-7-9-15(10-8-13)19(20)21)18(17-12)14-5-3-2-4-6-14/h2-11H,1H3.
What are the key properties of 3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole?
3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole has a molecular weight of 279.30 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-nitrophenyl)-1-phenylpyrazole is sourced from PubChem (CID 15505645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).