4-bromo-1-ethyl-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide

C12H14BrFN6O — CID 119056033

IUPAC4-bromo-1-ethyl-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)N/N=C/c2cnn(CC)c2F)n1
InChIInChI=1S/C12H14BrFN6O/c1-3-19-7-9(13)10(18-19)12(21)17-15-5-8-6-16-20(4-2)11(8)14/h5-7H,3-4H2,1-2H3,(H,17,21)/b15-5+
InChIKeyLFALLXXCCLJCKL-PJQLUOCWSA-N
MW357.19 g/mol
LogP1.78
Rot. Bonds5

About 4-bromo-1-ethyl-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide

4-bromo-1-ethyl-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 119056033) has the molecular formula C12H14BrFN6O and a molecular weight of 357.19 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide
PubChem CID119056033
Molecular FormulaC12H14BrFN6O
Molecular Weight357.19 g/mol
Exact Mass356.04
IUPAC Name4-bromo-1-ethyl-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)N/N=C/c2cnn(CC)c2F)n1
InChIInChI=1S/C12H14BrFN6O/c1-3-19-7-9(13)10(18-19)12(21)17-15-5-8-6-16-20(4-2)11(8)14/h5-7H,3-4H2,1-2H3,(H,17,21)/b15-5+
InChIKeyLFALLXXCCLJCKL-PJQLUOCWSA-N
XLogP1.78
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-bromo-1H-pyrazol-1-yl)propyl]-4-iodo-1-methyl-1H-pyrazole-3-carboxamide
CID 4768427
(4-bromo-1-methyl-1H-pyrazol-3-yl)(4-bromo-1H-pyrazol-1-yl)methanone
CID 699658
4-bromo-1-ethyl-1H-pyrazole-3-carbohydrazide
CID 840889
4-bromo-N-[2-(4-bromopyrazol-1-yl)ethyl]-1-methylpyrazole-3-carboxamide
CID 4768660
4-bromo-N-[3-(4-bromo-1H-pyrazol-1-yl)propyl]-1-methyl-1H-pyrazole-3-carboxamide
CID 17020567
4-bromo-1-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19267328
4-bromo-1-ethyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19267338
(4-bromo-1H-pyrazol-1-yl)(4-iodo-1-methyl-1H-pyrazol-3-yl)methanone
CID 1043163
4-bromo-1-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 4769251
3-fluoro-6-(1-methylpyrazol-4-yl)-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 163301372
4-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268203
4-bromo-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268206

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide (CID 119056033) is 4-bromo-1-ethyl-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide is CCn1cc(Br)c(C(=O)N/N=C/c2cnn(CC)c2F)n1.
What is the InChIKey of 4-bromo-1-ethyl-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is LFALLXXCCLJCKL-PJQLUOCWSA-N. The full InChI is InChI=1S/C12H14BrFN6O/c1-3-19-7-9(13)10(18-19)12(21)17-15-5-8-6-16-20(4-2)11(8)14/h5-7H,3-4H2,1-2H3,(H,17,21)/b15-5+.
What are the key properties of 4-bromo-1-ethyl-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide?
4-bromo-1-ethyl-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide has a molecular weight of 357.19 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 119056033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).