2-nitro-3-(4-phenylpyrazol-1-yl)aniline

C15H12N4O2 — CID 80840317

IUPAC2-nitro-3-(4-phenylpyrazol-1-yl)aniline
SMILESNc1cccc(-n2cc(-c3ccccc3)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C15H12N4O2/c16-13-7-4-8-14(15(13)19(20)21)18-10-12(9-17-18)11-5-2-1-3-6-11/h1-10H,16H2
InChIKeyDSMLHHJWWFFHLY-UHFFFAOYSA-N
MW280.29 g/mol
LogP3.03
Rot. Bonds3

About 2-nitro-3-(4-phenylpyrazol-1-yl)aniline

2-nitro-3-(4-phenylpyrazol-1-yl)aniline (PubChem CID 80840317) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 2-nitro-3-(4-phenylpyrazol-1-yl)aniline.

Molecular Properties

Compound Name2-nitro-3-(4-phenylpyrazol-1-yl)aniline
PubChem CID80840317
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC Name2-nitro-3-(4-phenylpyrazol-1-yl)aniline
SMILESNc1cccc(-n2cc(-c3ccccc3)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C15H12N4O2/c16-13-7-4-8-14(15(13)19(20)21)18-10-12(9-17-18)11-5-2-1-3-6-11/h1-10H,16H2
InChIKeyDSMLHHJWWFFHLY-UHFFFAOYSA-N
XLogP3.03
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2-nitro-3-(4-phenylpyrazol-1-yl)aniline?
The IUPAC name of 2-nitro-3-(4-phenylpyrazol-1-yl)aniline (CID 80840317) is 2-nitro-3-(4-phenylpyrazol-1-yl)aniline.
What is the SMILES notation for 2-nitro-3-(4-phenylpyrazol-1-yl)aniline?
The canonical SMILES for 2-nitro-3-(4-phenylpyrazol-1-yl)aniline is Nc1cccc(-n2cc(-c3ccccc3)cn2)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-(4-phenylpyrazol-1-yl)aniline?
The InChIKey is DSMLHHJWWFFHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2/c16-13-7-4-8-14(15(13)19(20)21)18-10-12(9-17-18)11-5-2-1-3-6-11/h1-10H,16H2.
What are the key properties of 2-nitro-3-(4-phenylpyrazol-1-yl)aniline?
2-nitro-3-(4-phenylpyrazol-1-yl)aniline has a molecular weight of 280.29 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-(4-phenylpyrazol-1-yl)aniline is sourced from PubChem (CID 80840317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).