2-nitro-3-(3-propan-2-ylpyrazol-1-yl)aniline

C12H14N4O2 — CID 80857830

IUPAC2-nitro-3-(3-propan-2-ylpyrazol-1-yl)aniline
SMILESCC(C)c1ccn(-c2cccc(N)c2[N+](=O)[O-])n1
InChIInChI=1S/C12H14N4O2/c1-8(2)10-6-7-15(14-10)11-5-3-4-9(13)12(11)16(17)18/h3-8H,13H2,1-2H3
InChIKeyPPBWGZNIXWKRCR-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.49
Rot. Bonds3

About 2-nitro-3-(3-propan-2-ylpyrazol-1-yl)aniline

2-nitro-3-(3-propan-2-ylpyrazol-1-yl)aniline (PubChem CID 80857830) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-nitro-3-(3-propan-2-ylpyrazol-1-yl)aniline.

Molecular Properties

Compound Name2-nitro-3-(3-propan-2-ylpyrazol-1-yl)aniline
PubChem CID80857830
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name2-nitro-3-(3-propan-2-ylpyrazol-1-yl)aniline
SMILESCC(C)c1ccn(-c2cccc(N)c2[N+](=O)[O-])n1
InChIInChI=1S/C12H14N4O2/c1-8(2)10-6-7-15(14-10)11-5-3-4-9(13)12(11)16(17)18/h3-8H,13H2,1-2H3
InChIKeyPPBWGZNIXWKRCR-UHFFFAOYSA-N
XLogP2.49
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.49
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-(3-propan-2-ylpyrazol-1-yl)aniline?
The IUPAC name of 2-nitro-3-(3-propan-2-ylpyrazol-1-yl)aniline (CID 80857830) is 2-nitro-3-(3-propan-2-ylpyrazol-1-yl)aniline.
What is the SMILES notation for 2-nitro-3-(3-propan-2-ylpyrazol-1-yl)aniline?
The canonical SMILES for 2-nitro-3-(3-propan-2-ylpyrazol-1-yl)aniline is CC(C)c1ccn(-c2cccc(N)c2[N+](=O)[O-])n1.
What is the InChIKey of 2-nitro-3-(3-propan-2-ylpyrazol-1-yl)aniline?
The InChIKey is PPBWGZNIXWKRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8(2)10-6-7-15(14-10)11-5-3-4-9(13)12(11)16(17)18/h3-8H,13H2,1-2H3.
What are the key properties of 2-nitro-3-(3-propan-2-ylpyrazol-1-yl)aniline?
2-nitro-3-(3-propan-2-ylpyrazol-1-yl)aniline has a molecular weight of 246.27 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-(3-propan-2-ylpyrazol-1-yl)aniline is sourced from PubChem (CID 80857830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).