N-benzyl-3-tert-butyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine

C21H24N4O2 — CID 143015532

IUPACN-benzyl-3-tert-butyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine
SMILESCc1ccc(-n2nc(C(C)(C)C)c([N+](=O)[O-])c2NCc2ccccc2)cc1
InChIInChI=1S/C21H24N4O2/c1-15-10-12-17(13-11-15)24-20(22-14-16-8-6-5-7-9-16)18(25(26)27)19(23-24)21(2,3)4/h5-13,22H,14H2,1-4H3
InChIKeyIMMFMZZYMPUGHH-UHFFFAOYSA-N
MW364.45 g/mol
LogP5.00
Rot. Bonds5

About N-benzyl-3-tert-butyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine

N-benzyl-3-tert-butyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine (PubChem CID 143015532) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-benzyl-3-tert-butyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-benzyl-3-tert-butyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine
PubChem CID143015532
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC NameN-benzyl-3-tert-butyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine
SMILESCc1ccc(-n2nc(C(C)(C)C)c([N+](=O)[O-])c2NCc2ccccc2)cc1
InChIInChI=1S/C21H24N4O2/c1-15-10-12-17(13-11-15)24-20(22-14-16-8-6-5-7-9-16)18(25(26)27)19(23-24)21(2,3)4/h5-13,22H,14H2,1-4H3
InChIKeyIMMFMZZYMPUGHH-UHFFFAOYSA-N
XLogP5.00
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 55.00
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-methyl-1-(4-nitrophenyl)-4-phenyl-1H-pyrazol-5-amine
CID 1263645
N-methyl-1-(4-methylphenyl)-4-nitro-1H-pyrazol-5-amine
CID 4318318
3-amino-5-imino-1-phenyl-1,5-dihydro-4H-pyrazol-4-one (4-methylphenyl)hydrazone
CID 228624
1H-Pyrazol-5-amine, 3-(1,1-dimethylethyl)-4-[2-(4-nitrophenyl)diazenyl]-1-phenyl-
CID 135843163
5-methyl-N-(4-methylphenyl)-4-nitro-1H-pyrazol-3-amine
CID 3122355
Benzyl-[4-(1,5-dimethyl-4-nitro-1H-pyrazol-3-ylazo)-phenyl]-ethyl-amine
CID 3651651
5-Amino-3-[1-cyano-2-(3-nitro-4-piperidin-1-yl-phenyl)-vinyl]-1-phenyl-1H-pyrazole-4-carbonitrile
CID 5286607
3-{(1Z)-1-cyano-2-[4-(3-methylpiperidyl)-3-nitrophenyl]vinyl}-5-amino-1-phenyl pyrazole-4-carbonitrile
CID 5760086
3-methyl-1-(3-nitrophenyl)-4-phenyl-1H-pyrazol-5-ylamine
CID 2766587
5-amino-3-[(Z)-1-cyano-2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5286843
2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
CID 166630266
6-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(p-tolyl)pyridazin-3-amine (5d)
CID 126842786

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-tert-butyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine?
The IUPAC name of N-benzyl-3-tert-butyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine (CID 143015532) is N-benzyl-3-tert-butyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine.
What is the SMILES notation for N-benzyl-3-tert-butyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine?
The canonical SMILES for N-benzyl-3-tert-butyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine is Cc1ccc(-n2nc(C(C)(C)C)c([N+](=O)[O-])c2NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-3-tert-butyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine?
The InChIKey is IMMFMZZYMPUGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-15-10-12-17(13-11-15)24-20(22-14-16-8-6-5-7-9-16)18(25(26)27)19(23-24)21(2,3)4/h5-13,22H,14H2,1-4H3.
What are the key properties of N-benzyl-3-tert-butyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine?
N-benzyl-3-tert-butyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine has a molecular weight of 364.45 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-tert-butyl-1-(4-methylphenyl)-4-nitropyrazol-5-amine is sourced from PubChem (CID 143015532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).