3-bromo-N-tert-butyl-1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-amine

C15H19BrN4O3 — CID 19437621

IUPAC3-bromo-N-tert-butyl-1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-amine
SMILESCOc1ccc(Cn2nc(Br)c([N+](=O)[O-])c2NC(C)(C)C)cc1
InChIInChI=1S/C15H19BrN4O3/c1-15(2,3)17-14-12(20(21)22)13(16)18-19(14)9-10-5-7-11(23-4)8-6-10/h5-8,17H,9H2,1-4H3
InChIKeyRRARBSXOZQVTSF-UHFFFAOYSA-N
MW383.25 g/mol
LogP3.82
Rot. Bonds5

About 3-bromo-N-tert-butyl-1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-amine

3-bromo-N-tert-butyl-1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-amine (PubChem CID 19437621) has the molecular formula C15H19BrN4O3 and a molecular weight of 383.25 g/mol. Its IUPAC name is 3-bromo-N-tert-butyl-1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name3-bromo-N-tert-butyl-1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-amine
PubChem CID19437621
Molecular FormulaC15H19BrN4O3
Molecular Weight383.25 g/mol
Exact Mass382.06
IUPAC Name3-bromo-N-tert-butyl-1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-amine
SMILESCOc1ccc(Cn2nc(Br)c([N+](=O)[O-])c2NC(C)(C)C)cc1
InChIInChI=1S/C15H19BrN4O3/c1-15(2,3)17-14-12(20(21)22)13(16)18-19(14)9-10-5-7-11(23-4)8-6-10/h5-8,17H,9H2,1-4H3
InChIKeyRRARBSXOZQVTSF-UHFFFAOYSA-N
XLogP3.82
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

dimethyl 1-[(4-methoxyphenyl)methyl]-4-nitropyrazole-3,5-dicarboxylate
CID 169191319
3-bromo-1-(2-methoxyethyl)-4-nitro-N-(2-phenylethyl)pyrazol-5-amine
CID 174464507
1-[(4-methoxyphenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole
CID 118678592
5-dodecylsulfanyl-1-[(4-methoxyphenyl)methyl]-3-nitro-1,2,4-triazole
CID 71946305
5,6-bis(4-methoxyphenyl)-2-[(4-nitrophenyl)methyl]pyridazin-3-one
CID 18369357
methyl 3-bromo-1-[(4-methoxyphenyl)methyl]indazole-6-carboxylate
CID 175654005
1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitroimidazole
CID 23242063
1-[4-bromo-1-[(4-methoxyphenyl)methyl]-3-methylpyrazol-5-yl]ethanone
CID 90162740
1,3-bis[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyrimidine-2,4-dione
CID 87725856
1-[(4-methoxyphenyl)methyl]-3-methyl-4-(4-nitrophenoxy)pyrazole
CID 174580999
3-bromo-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazole
CID 118618664
N-(4-methoxyphenyl)-1-[(4-nitrophenyl)methyl]-6-oxopyridazine-3-carboxamide
CID 41247957

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-tert-butyl-1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-amine?
The IUPAC name of 3-bromo-N-tert-butyl-1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-amine (CID 19437621) is 3-bromo-N-tert-butyl-1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-amine.
What is the SMILES notation for 3-bromo-N-tert-butyl-1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-amine?
The canonical SMILES for 3-bromo-N-tert-butyl-1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-amine is COc1ccc(Cn2nc(Br)c([N+](=O)[O-])c2NC(C)(C)C)cc1.
What is the InChIKey of 3-bromo-N-tert-butyl-1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-amine?
The InChIKey is RRARBSXOZQVTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O3/c1-15(2,3)17-14-12(20(21)22)13(16)18-19(14)9-10-5-7-11(23-4)8-6-10/h5-8,17H,9H2,1-4H3.
What are the key properties of 3-bromo-N-tert-butyl-1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-amine?
3-bromo-N-tert-butyl-1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-amine has a molecular weight of 383.25 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-tert-butyl-1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-amine is sourced from PubChem (CID 19437621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).