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

C12H14BrFN6O — CID 171131097

IUPAC4-bromo-1-ethyl-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)NN=Cc2cnn(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)
InChIKeyLFALLXXCCLJCKL-UHFFFAOYSA-N
MW357.19 g/mol
LogP1.78
Rot. Bonds5

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

4-bromo-1-ethyl-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 171131097) has the molecular formula C12H14BrFN6O and a molecular weight of 357.19 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide
PubChem CID171131097
Molecular FormulaC12H14BrFN6O
Molecular Weight357.19 g/mol
Exact Mass356.04
IUPAC Name4-bromo-1-ethyl-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)NN=Cc2cnn(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)
InChIKeyLFALLXXCCLJCKL-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide (CID 171131097) is 4-bromo-1-ethyl-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide is CCn1cc(Br)c(C(=O)NN=Cc2cnn(CC)c2F)n1.
What is the InChIKey of 4-bromo-1-ethyl-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is LFALLXXCCLJCKL-UHFFFAOYSA-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).
What are the key properties of 4-bromo-1-ethyl-N-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide?
4-bromo-1-ethyl-N-[(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-[(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 171131097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).