1-tert-butyl-N-(2-chloro-4-nitrophenyl)pyrazol-4-amine

C13H15ClN4O2 — CID 47464178

IUPAC1-tert-butyl-N-(2-chloro-4-nitrophenyl)pyrazol-4-amine
SMILESCC(C)(C)n1cc(Nc2ccc([N+](=O)[O-])cc2Cl)cn1
InChIInChI=1S/C13H15ClN4O2/c1-13(2,3)17-8-9(7-15-17)16-12-5-4-10(18(19)20)6-11(12)14/h4-8,16H,1-3H3
InChIKeyGPMIJKGBFBOYSC-UHFFFAOYSA-N
MW294.74 g/mol
LogP3.94
Rot. Bonds3

About 1-tert-butyl-N-(2-chloro-4-nitrophenyl)pyrazol-4-amine

1-tert-butyl-N-(2-chloro-4-nitrophenyl)pyrazol-4-amine (PubChem CID 47464178) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 1-tert-butyl-N-(2-chloro-4-nitrophenyl)pyrazol-4-amine.

Molecular Properties

Compound Name1-tert-butyl-N-(2-chloro-4-nitrophenyl)pyrazol-4-amine
PubChem CID47464178
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name1-tert-butyl-N-(2-chloro-4-nitrophenyl)pyrazol-4-amine
SMILESCC(C)(C)n1cc(Nc2ccc([N+](=O)[O-])cc2Cl)cn1
InChIInChI=1S/C13H15ClN4O2/c1-13(2,3)17-8-9(7-15-17)16-12-5-4-10(18(19)20)6-11(12)14/h4-8,16H,1-3H3
InChIKeyGPMIJKGBFBOYSC-UHFFFAOYSA-N
XLogP3.94
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 53.94
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 1-tert-butyl-N-(2-chloro-4-nitrophenyl)pyrazol-4-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

N,2-dichloro-4-nitroaniline
CID 57242965
2-[(2-chloro-4-nitroanilino)methyl]-2-ethylbutanoic acid
CID 115430067
N-(2-chloro-4-nitrophenyl)-N',N',2,2-tetramethylpropane-1,3-diamine
CID 28543307
N-but-2-ynyl-2-chloro-4-nitroaniline
CID 115869271
N-(2,6-dichloro-4-nitrophenyl)-1-ethylpyrazol-4-amine
CID 104917216
2-chloro-1-(dimethylsulfamoylamino)-4-nitrobenzene
CID 3515544
4-chloro-N-(2-chloro-4-nitrophenyl)benzenesulfonamide
CID 2796797
2-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-nitroaniline
CID 43781643
N-(2-chloro-4-nitrophenyl)propane-1-sulfonamide
CID 60641413
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline
CID 43718791
1,1,2-trichloro-N,N'-bis(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 20980486
methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-(2-chloro-4-nitrophenyl)pyrazol-4-amine?
The IUPAC name of 1-tert-butyl-N-(2-chloro-4-nitrophenyl)pyrazol-4-amine (CID 47464178) is 1-tert-butyl-N-(2-chloro-4-nitrophenyl)pyrazol-4-amine.
What is the SMILES notation for 1-tert-butyl-N-(2-chloro-4-nitrophenyl)pyrazol-4-amine?
The canonical SMILES for 1-tert-butyl-N-(2-chloro-4-nitrophenyl)pyrazol-4-amine is CC(C)(C)n1cc(Nc2ccc([N+](=O)[O-])cc2Cl)cn1.
What is the InChIKey of 1-tert-butyl-N-(2-chloro-4-nitrophenyl)pyrazol-4-amine?
The InChIKey is GPMIJKGBFBOYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-13(2,3)17-8-9(7-15-17)16-12-5-4-10(18(19)20)6-11(12)14/h4-8,16H,1-3H3.
What are the key properties of 1-tert-butyl-N-(2-chloro-4-nitrophenyl)pyrazol-4-amine?
1-tert-butyl-N-(2-chloro-4-nitrophenyl)pyrazol-4-amine has a molecular weight of 294.74 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(2-chloro-4-nitrophenyl)pyrazol-4-amine is sourced from PubChem (CID 47464178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).