4-bromo-N-[(E)-1-(5-bromothiophen-2-yl)propylideneamino]-1-methylpyrazole-5-carboxamide

C12H12Br2N4OS — CID 5434399

IUPAC4-bromo-N-[(E)-1-(5-bromothiophen-2-yl)propylideneamino]-1-methylpyrazole-5-carboxamide
SMILESCC/C(=N\NC(=O)c1c(Br)cnn1C)c1ccc(Br)s1
InChIInChI=1S/C12H12Br2N4OS/c1-3-8(9-4-5-10(14)20-9)16-17-12(19)11-7(13)6-15-18(11)2/h4-6H,3H2,1-2H3,(H,17,19)/b16-8+
InChIKeyYYHDTVKFPUOMNL-LZYBPNLTSA-N
MW420.13 g/mol
LogP3.55
Rot. Bonds4

About 4-bromo-N-[(E)-1-(5-bromothiophen-2-yl)propylideneamino]-1-methylpyrazole-5-carboxamide

4-bromo-N-[(E)-1-(5-bromothiophen-2-yl)propylideneamino]-1-methylpyrazole-5-carboxamide (PubChem CID 5434399) has the molecular formula C12H12Br2N4OS and a molecular weight of 420.13 g/mol. Its IUPAC name is 4-bromo-N-[(E)-1-(5-bromothiophen-2-yl)propylideneamino]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-1-(5-bromothiophen-2-yl)propylideneamino]-1-methylpyrazole-5-carboxamide
PubChem CID5434399
Molecular FormulaC12H12Br2N4OS
Molecular Weight420.13 g/mol
Exact Mass417.91
IUPAC Name4-bromo-N-[(E)-1-(5-bromothiophen-2-yl)propylideneamino]-1-methylpyrazole-5-carboxamide
SMILESCC/C(=N\NC(=O)c1c(Br)cnn1C)c1ccc(Br)s1
InChIInChI=1S/C12H12Br2N4OS/c1-3-8(9-4-5-10(14)20-9)16-17-12(19)11-7(13)6-15-18(11)2/h4-6H,3H2,1-2H3,(H,17,19)/b16-8+
InChIKeyYYHDTVKFPUOMNL-LZYBPNLTSA-N
XLogP3.55
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.13
LogP ≤ 53.55
H-Bond Donors ≤ 51
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'3-(2-thienylcarbonyl)-4-bromo-1,5-dimethyl-1H-pyrazole-3-carbohydrazide
CID 2743626
4-bromo-1-methyl-N-(2-thienylmethyl)-1H-pyrazole-5-carboxamide
CID 1236038
2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-N'-[(1E)-1-(thiophen-2-yl)ethylidene]acetohydrazide
CID 9622574
4-bromo-1-methyl-N-(thiophen-2-ylmethyl)pyrazole-3-carboxamide
CID 5154110
N-[(5-fluorothiophen-2-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 91969535
N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 100612662
N'~3~-[(5-Fluoro-2-thienyl)methylene]-1-methyl-1H-pyrazole-3-carbohydrazide
CID 110211055
1-Ethyl-N'~5~-[(5-fluoro-2-thienyl)methylene]-1H-pyrazole-5-carbohydrazide
CID 119055647
N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-2,5-dimethylpyrazole-3-carboxamide
CID 119055648
1-(Difluoromethyl)-N'~5~-[(5-fluoro-2-thienyl)methylene]-1H-pyrazole-5-carbohydrazide
CID 119055660
4-Bromo-N'-((5-fluorothiophen-2-yl)methylene)-1-methyl-1H-pyrazole-3-carbohydrazide
CID 119055723
4-Bromo-N'-((5-fluorothiophen-2-yl)methylene)-1,5-dimethyl-1H-pyrazole-3-carbohydrazide
CID 119055753

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-1-(5-bromothiophen-2-yl)propylideneamino]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[(E)-1-(5-bromothiophen-2-yl)propylideneamino]-1-methylpyrazole-5-carboxamide (CID 5434399) is 4-bromo-N-[(E)-1-(5-bromothiophen-2-yl)propylideneamino]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[(E)-1-(5-bromothiophen-2-yl)propylideneamino]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[(E)-1-(5-bromothiophen-2-yl)propylideneamino]-1-methylpyrazole-5-carboxamide is CC/C(=N\NC(=O)c1c(Br)cnn1C)c1ccc(Br)s1.
What is the InChIKey of 4-bromo-N-[(E)-1-(5-bromothiophen-2-yl)propylideneamino]-1-methylpyrazole-5-carboxamide?
The InChIKey is YYHDTVKFPUOMNL-LZYBPNLTSA-N. The full InChI is InChI=1S/C12H12Br2N4OS/c1-3-8(9-4-5-10(14)20-9)16-17-12(19)11-7(13)6-15-18(11)2/h4-6H,3H2,1-2H3,(H,17,19)/b16-8+.
What are the key properties of 4-bromo-N-[(E)-1-(5-bromothiophen-2-yl)propylideneamino]-1-methylpyrazole-5-carboxamide?
4-bromo-N-[(E)-1-(5-bromothiophen-2-yl)propylideneamino]-1-methylpyrazole-5-carboxamide has a molecular weight of 420.13 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-1-(5-bromothiophen-2-yl)propylideneamino]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 5434399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).