3-tert-butyl-N-[(4-nitrophenyl)methyl]-1-phenylpyrazol-5-amine

C20H22N4O2 — CID 91330001

IUPAC3-tert-butyl-N-[(4-nitrophenyl)methyl]-1-phenylpyrazol-5-amine
SMILESCC(C)(C)c1cc(NCc2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)n1
InChIInChI=1S/C20H22N4O2/c1-20(2,3)18-13-19(23(22-18)16-7-5-4-6-8-16)21-14-15-9-11-17(12-10-15)24(25)26/h4-13,21H,14H2,1-3H3
InChIKeyVKCFKPOIDDQFCI-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.69
Rot. Bonds5

About 3-tert-butyl-N-[(4-nitrophenyl)methyl]-1-phenylpyrazol-5-amine

3-tert-butyl-N-[(4-nitrophenyl)methyl]-1-phenylpyrazol-5-amine (PubChem CID 91330001) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-tert-butyl-N-[(4-nitrophenyl)methyl]-1-phenylpyrazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[(4-nitrophenyl)methyl]-1-phenylpyrazol-5-amine
PubChem CID91330001
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name3-tert-butyl-N-[(4-nitrophenyl)methyl]-1-phenylpyrazol-5-amine
SMILESCC(C)(C)c1cc(NCc2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)n1
InChIInChI=1S/C20H22N4O2/c1-20(2,3)18-13-19(23(22-18)16-7-5-4-6-8-16)21-14-15-9-11-17(12-10-15)24(25)26/h4-13,21H,14H2,1-3H3
InChIKeyVKCFKPOIDDQFCI-UHFFFAOYSA-N
XLogP4.69
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.69
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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Related Compounds

3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylurea
CID 10871761
3-methyl-1-(4-nitrophenyl)-4-phenyl-1H-pyrazol-5-amine
CID 1263645
4-fluoro-N-methyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzene-1-carboximidamide
CID 2322836
N'-cyclopropyl-2-fluoro-N-(5-methyl-2-phenylpyrazol-3-yl)benzenecarboximidamide
CID 2323945
N-methyl-1-(4-methylphenyl)-4-nitro-1H-pyrazol-5-amine
CID 4318318
N-benzyl-4-methyl-6-{(2E)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl}pyrimidin-2-amine
CID 5520755
5-(4-Amino-phenyl)-2-p-tolyl-2H-pyrazol-3-ylamine
CID 786192
1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-p-tolylurea
CID 1052080
2-fluoro-N'-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)benzenecarboximidamide
CID 3550085
1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-fluorophenyl)urea
CID 9929096
1-(3-tert-Butyl-1-(3-nitrophenyl)-1H-pyrazol-5-yl)-3-phenylurea
CID 10970903
1-Benzyl-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea
CID 11057181

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(4-nitrophenyl)methyl]-1-phenylpyrazol-5-amine?
The IUPAC name of 3-tert-butyl-N-[(4-nitrophenyl)methyl]-1-phenylpyrazol-5-amine (CID 91330001) is 3-tert-butyl-N-[(4-nitrophenyl)methyl]-1-phenylpyrazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-[(4-nitrophenyl)methyl]-1-phenylpyrazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-[(4-nitrophenyl)methyl]-1-phenylpyrazol-5-amine is CC(C)(C)c1cc(NCc2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)n1.
What is the InChIKey of 3-tert-butyl-N-[(4-nitrophenyl)methyl]-1-phenylpyrazol-5-amine?
The InChIKey is VKCFKPOIDDQFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-20(2,3)18-13-19(23(22-18)16-7-5-4-6-8-16)21-14-15-9-11-17(12-10-15)24(25)26/h4-13,21H,14H2,1-3H3.
What are the key properties of 3-tert-butyl-N-[(4-nitrophenyl)methyl]-1-phenylpyrazol-5-amine?
3-tert-butyl-N-[(4-nitrophenyl)methyl]-1-phenylpyrazol-5-amine has a molecular weight of 350.42 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(4-nitrophenyl)methyl]-1-phenylpyrazol-5-amine is sourced from PubChem (CID 91330001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).