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

C15H9BrF3N3O3 — CID 1017906

IUPAC4-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)n1
InChIInChI=1S/C15H9BrF3N3O3/c1-22-6-10(16)13(21-22)14(24)20-7-2-3-8-9(15(17,18)19)5-12(23)25-11(8)4-7/h2-6H,1H3,(H,20,24)
InChIKeyUJTAERHTDAESAP-UHFFFAOYSA-N
MW416.15 g/mol
LogP3.56
Rot. Bonds2

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

4-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide (PubChem CID 1017906) has the molecular formula C15H9BrF3N3O3 and a molecular weight of 416.15 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide
PubChem CID1017906
Molecular FormulaC15H9BrF3N3O3
Molecular Weight416.15 g/mol
Exact Mass414.98
IUPAC Name4-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)n1
InChIInChI=1S/C15H9BrF3N3O3/c1-22-6-10(16)13(21-22)14(24)20-7-2-3-8-9(15(17,18)19)5-12(23)25-11(8)4-7/h2-6H,1H3,(H,20,24)
InChIKeyUJTAERHTDAESAP-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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Related Compounds

1-methyl-4-nitro-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]-1H-pyrazole-3-carboxamide
CID 1001330
4-chloro-2-methyl-N-(4-methyl-2-oxochromen-7-yl)pyrazole-3-carboxamide
CID 6469392
4-bromo-N-(3-methoxyphenyl)-1-methyl-1H-pyrazole-3-carboxamide
CID 708257
1-methyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-1H-pyrazole-5-carboxamide
CID 6467183
US9957261, Example 92
CID 118694760
1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
CID 3588369
1-ethyl-3-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
CID 4078202
3-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
CID 166634174
3-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
CID 166634786
4-iodo-1-methyl-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]-1H-pyrazole-5-carboxamide
CID 1000931
(E)-3-(1-methylpyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]prop-2-enamide
CID 1017815
3-(1-ethyl-1H-pyrazol-4-yl)-N-[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]acrylamide
CID 1224552

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide (CID 1017906) is 4-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide is Cn1cc(Br)c(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)n1.
What is the InChIKey of 4-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide?
The InChIKey is UJTAERHTDAESAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3N3O3/c1-22-6-10(16)13(21-22)14(24)20-7-2-3-8-9(15(17,18)19)5-12(23)25-11(8)4-7/h2-6H,1H3,(H,20,24).
What are the key properties of 4-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide?
4-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-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 4-bromo-1-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 1017906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).