7-pyrazol-1-yl-4-(trifluoromethyl)chromen-2-one

C13H7F3N2O2 — CID 137321324

IUPAC7-pyrazol-1-yl-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2ccc(-n3cccn3)cc2o1
InChIInChI=1S/C13H7F3N2O2/c14-13(15,16)10-7-12(19)20-11-6-8(2-3-9(10)11)18-5-1-4-17-18/h1-7H
InChIKeyDTVFHAMNQUFGLY-UHFFFAOYSA-N
MW280.20 g/mol
LogP3.00
Rot. Bonds1

About 7-pyrazol-1-yl-4-(trifluoromethyl)chromen-2-one

7-pyrazol-1-yl-4-(trifluoromethyl)chromen-2-one (PubChem CID 137321324) has the molecular formula C13H7F3N2O2 and a molecular weight of 280.20 g/mol. Its IUPAC name is 7-pyrazol-1-yl-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-pyrazol-1-yl-4-(trifluoromethyl)chromen-2-one
PubChem CID137321324
Molecular FormulaC13H7F3N2O2
Molecular Weight280.20 g/mol
Exact Mass280.05
IUPAC Name7-pyrazol-1-yl-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2ccc(-n3cccn3)cc2o1
InChIInChI=1S/C13H7F3N2O2/c14-13(15,16)10-7-12(19)20-11-6-8(2-3-9(10)11)18-5-1-4-17-18/h1-7H
InChIKeyDTVFHAMNQUFGLY-UHFFFAOYSA-N
XLogP3.00
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2H-1-Benzopyran-2-one, 7-(3-methyl-1H-pyrazol-1-yl)-3-phenyl-
CID 80122
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
4-Methyl-7-(1H-pyrrol-1-yl)-2H-1-benzopyran-2-one
CID 56933754
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
4-Fluoro-2-(1-phenyl-1h-pyrazol-5-yl)phenyl acetate
CID 91987604
7-(1H-Pyrrol-1-yl)-4-(trifluoromethyl)-2H-1-benzopyran-2-one
CID 71445197
3-Fluoro-4-methyl-7-(1h-pyrrol-1-yl)-2h-chromen-2-one
CID 137321291
3-Fluoro-4-methyl-7-(1h-pyrazol-1-yl)-2h-chromen-2-one
CID 137321294
3-(1-Phenyl-1h-pyrazol-3-yl)-2h-chromen-2-one
CID 10902283

Frequently Asked Questions

What is the IUPAC name of 7-pyrazol-1-yl-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-pyrazol-1-yl-4-(trifluoromethyl)chromen-2-one (CID 137321324) is 7-pyrazol-1-yl-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-pyrazol-1-yl-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-pyrazol-1-yl-4-(trifluoromethyl)chromen-2-one is O=c1cc(C(F)(F)F)c2ccc(-n3cccn3)cc2o1.
What is the InChIKey of 7-pyrazol-1-yl-4-(trifluoromethyl)chromen-2-one?
The InChIKey is DTVFHAMNQUFGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O2/c14-13(15,16)10-7-12(19)20-11-6-8(2-3-9(10)11)18-5-1-4-17-18/h1-7H.
What are the key properties of 7-pyrazol-1-yl-4-(trifluoromethyl)chromen-2-one?
7-pyrazol-1-yl-4-(trifluoromethyl)chromen-2-one has a molecular weight of 280.20 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyrazol-1-yl-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 137321324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).