3-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide

C15H9BrF3N3O3 — CID 166634786

IUPAC3-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)c(Br)n1
InChIInChI=1S/C15H9BrF3N3O3/c1-22-6-9(13(16)21-22)14(24)20-7-2-3-8-10(15(17,18)19)5-12(23)25-11(8)4-7/h2-6H,1H3,(H,20,24)
InChIKeyXWRHLHNZIIDYPU-UHFFFAOYSA-N
MW416.15 g/mol
LogP3.56
Rot. Bonds2

About 3-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide

3-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide (PubChem CID 166634786) has the molecular formula C15H9BrF3N3O3 and a molecular weight of 416.15 g/mol. Its IUPAC name is 3-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
PubChem CID166634786
Molecular FormulaC15H9BrF3N3O3
Molecular Weight416.15 g/mol
Exact Mass414.98
IUPAC Name3-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)c(Br)n1
InChIInChI=1S/C15H9BrF3N3O3/c1-22-6-9(13(16)21-22)14(24)20-7-2-3-8-10(15(17,18)19)5-12(23)25-11(8)4-7/h2-6H,1H3,(H,20,24)
InChIKeyXWRHLHNZIIDYPU-UHFFFAOYSA-N
XLogP3.56
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.15
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide (CID 166634786) is 3-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)c(Br)n1.
What is the InChIKey of 3-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide?
The InChIKey is XWRHLHNZIIDYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3N3O3/c1-22-6-9(13(16)21-22)14(24)20-7-2-3-8-10(15(17,18)19)5-12(23)25-11(8)4-7/h2-6H,1H3,(H,20,24).
What are the key properties of 3-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide?
3-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide has a molecular weight of 416.15 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 166634786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).