3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-amine

C13H16N4O2 — CID 1302360

IUPAC3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-amine
SMILESCC(C)(C)c1cc(N)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H16N4O2/c1-13(2,3)11-8-12(14)16(15-11)9-4-6-10(7-5-9)17(18)19/h4-8H,14H2,1-3H3
InChIKeyWVQSWOBETMRYCD-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.66
Rot. Bonds2

About 3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-amine

3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-amine (PubChem CID 1302360) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-amine
PubChem CID1302360
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-amine
SMILESCC(C)(C)c1cc(N)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C13H16N4O2/c1-13(2,3)11-8-12(14)16(15-11)9-4-6-10(7-5-9)17(18)19/h4-8H,14H2,1-3H3
InChIKeyWVQSWOBETMRYCD-UHFFFAOYSA-N
XLogP2.66
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.66
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'}

Analyze 3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Amino-3-methyl-1-phenylpyrazole
CID 70801
3-tert-butyl-1-phenyl-1H-pyrazol-5-amine
CID 770634
3-Methyl-1-(4-nitrophenyl)-1H-pyrazol-5-amine
CID 786267
3-methyl-1-(4-nitrophenyl)-4-phenyl-1H-pyrazol-5-amine
CID 1263645
ST001718
CID 608691
1-(3-tert-Butyl-1-(3-nitrophenyl)-1H-pyrazol-5-yl)-3-phenylurea
CID 10970903
1-(4-nitrophenyl)-1H-pyrazol-5-amine
CID 12678771
1H-Pyrazol-5-amine, 3-(1,1-dimethylethyl)-4-[2-(4-nitrophenyl)diazenyl]-1-phenyl-
CID 135843163
3-Cyclopropyl-1-phenyl-1H-pyrazol-5-amine
CID 2758010
1-[1-(4-Aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea
CID 10871795
1-(4-Aminophenyl)-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea
CID 11759868
3-Methyl-1-(2-methylphenyl)-4-nitrosopyrazol-5-amine
CID 4036674

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-amine?
The IUPAC name of 3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-amine (CID 1302360) is 3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-amine.
What is the SMILES notation for 3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-amine?
The canonical SMILES for 3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-amine is CC(C)(C)c1cc(N)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-amine?
The InChIKey is WVQSWOBETMRYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-13(2,3)11-8-12(14)16(15-11)9-4-6-10(7-5-9)17(18)19/h4-8H,14H2,1-3H3.
What are the key properties of 3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-amine?
3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-amine has a molecular weight of 260.30 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-amine is sourced from PubChem (CID 1302360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).