4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methylpyrazole-3-carboxamide

C10H8BrFN4OS — CID 119055723

IUPAC4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)N/N=C/c2ccc(F)s2)n1
InChIInChI=1S/C10H8BrFN4OS/c1-16-5-7(11)9(15-16)10(17)14-13-4-6-2-3-8(12)18-6/h2-5H,1H3,(H,14,17)/b13-4+
InChIKeyDAOQKLZMGIVTTE-YIXHJXPBSA-N
MW331.17 g/mol
LogP2.15
Rot. Bonds3

About 4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methylpyrazole-3-carboxamide

4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methylpyrazole-3-carboxamide (PubChem CID 119055723) has the molecular formula C10H8BrFN4OS and a molecular weight of 331.17 g/mol. Its IUPAC name is 4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
PubChem CID119055723
Molecular FormulaC10H8BrFN4OS
Molecular Weight331.17 g/mol
Exact Mass329.96
IUPAC Name4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)N/N=C/c2ccc(F)s2)n1
InChIInChI=1S/C10H8BrFN4OS/c1-16-5-7(11)9(15-16)10(17)14-13-4-6-2-3-8(12)18-6/h2-5H,1H3,(H,14,17)/b13-4+
InChIKeyDAOQKLZMGIVTTE-YIXHJXPBSA-N
XLogP2.15
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.15
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methylpyrazole-3-carboxamide (CID 119055723) is 4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methylpyrazole-3-carboxamide is Cn1cc(Br)c(C(=O)N/N=C/c2ccc(F)s2)n1.
What is the InChIKey of 4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methylpyrazole-3-carboxamide?
The InChIKey is DAOQKLZMGIVTTE-YIXHJXPBSA-N. The full InChI is InChI=1S/C10H8BrFN4OS/c1-16-5-7(11)9(15-16)10(17)14-13-4-6-2-3-8(12)18-6/h2-5H,1H3,(H,14,17)/b13-4+.
What are the key properties of 4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methylpyrazole-3-carboxamide?
4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methylpyrazole-3-carboxamide has a molecular weight of 331.17 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 119055723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).