N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide

C16H17BrN4O3 — CID 6883185

IUPACN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2cc3c(cc2Br)OCO3)n[nH]1
InChIInChI=1S/C16H17BrN4O3/c1-16(2,3)14-6-11(19-20-14)15(22)21-18-7-9-4-12-13(5-10(9)17)24-8-23-12/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22)/b18-7+
InChIKeyKSWUDVHEPISKKX-CNHKJKLMSA-N
MW393.24 g/mol
LogP2.96
Rot. Bonds3

About N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide

N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide (PubChem CID 6883185) has the molecular formula C16H17BrN4O3 and a molecular weight of 393.24 g/mol. Its IUPAC name is N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide
PubChem CID6883185
Molecular FormulaC16H17BrN4O3
Molecular Weight393.24 g/mol
Exact Mass392.05
IUPAC NameN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2cc3c(cc2Br)OCO3)n[nH]1
InChIInChI=1S/C16H17BrN4O3/c1-16(2,3)14-6-11(19-20-14)15(22)21-18-7-9-4-12-13(5-10(9)17)24-8-23-12/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22)/b18-7+
InChIKeyKSWUDVHEPISKKX-CNHKJKLMSA-N
XLogP2.96
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide
CID 1928873
3-(1,3-benzodioxol-5-yl)-N'-[(E)-phenylmethylidene]-1H-pyrazole-5-carbohydrazide
CID 6889221
3(1,3-Benzodioxol-5-YL)-N'-(3,4-DI-meo-benzylidene)-1H-pyrazole-5-carbohydrazide
CID 9663567
4-bromo-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2,5-dimethylpyrazole-3-carboxamide
CID 6873334
N'-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-1H-pyrazole-5-carbohydrazide
CID 135644197
3-Methyl-N'-(3,4-methylenedioxybenzylidene)-5-pyrazolecarbohydrazide
CID 6872036
N-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 1990944
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide
CID 4584178
N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5617991
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide
CID 6156529
N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 6823102
N'-(5-BR-2-F-Benzylidene)-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 6891383

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide (CID 6883185) is N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide is CC(C)(C)c1cc(C(=O)N/N=C/c2cc3c(cc2Br)OCO3)n[nH]1.
What is the InChIKey of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide?
The InChIKey is KSWUDVHEPISKKX-CNHKJKLMSA-N. The full InChI is InChI=1S/C16H17BrN4O3/c1-16(2,3)14-6-11(19-20-14)15(22)21-18-7-9-4-12-13(5-10(9)17)24-8-23-12/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22)/b18-7+.
What are the key properties of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide?
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide has a molecular weight of 393.24 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6883185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).