3-methyl-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine

C16H14N4O2 — CID 2766587

IUPAC3-methyl-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine
SMILESCc1nn(-c2cccc([N+](=O)[O-])c2)c(N)c1-c1ccccc1
InChIInChI=1S/C16H14N4O2/c1-11-15(12-6-3-2-4-7-12)16(17)19(18-11)13-8-5-9-14(10-13)20(21)22/h2-10H,17H2,1H3
InChIKeyWLSCINFGJHRCIU-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.34
Rot. Bonds3

About 3-methyl-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine

3-methyl-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine (PubChem CID 2766587) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-methyl-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine.

Molecular Properties

Compound Name3-methyl-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine
PubChem CID2766587
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name3-methyl-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine
SMILESCc1nn(-c2cccc([N+](=O)[O-])c2)c(N)c1-c1ccccc1
InChIInChI=1S/C16H14N4O2/c1-11-15(12-6-3-2-4-7-12)16(17)19(18-11)13-8-5-9-14(10-13)20(21)22/h2-10H,17H2,1H3
InChIKeyWLSCINFGJHRCIU-UHFFFAOYSA-N
XLogP3.34
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-methyl-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine?
The IUPAC name of 3-methyl-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine (CID 2766587) is 3-methyl-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine.
What is the SMILES notation for 3-methyl-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine?
The canonical SMILES for 3-methyl-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine is Cc1nn(-c2cccc([N+](=O)[O-])c2)c(N)c1-c1ccccc1.
What is the InChIKey of 3-methyl-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine?
The InChIKey is WLSCINFGJHRCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-11-15(12-6-3-2-4-7-12)16(17)19(18-11)13-8-5-9-14(10-13)20(21)22/h2-10H,17H2,1H3.
What are the key properties of 3-methyl-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine?
3-methyl-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine has a molecular weight of 294.31 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-nitrophenyl)-4-phenylpyrazol-5-amine is sourced from PubChem (CID 2766587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).