7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]chromen-2-one

C20H12ClF3N2O3 — CID 57458217

IUPAC7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]chromen-2-one
SMILESO=c1ccc2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2o1
InChIInChI=1S/C20H12ClF3N2O3/c21-15-3-1-2-4-16(15)26-13(9-18(25-26)20(22,23)24)11-28-14-7-5-12-6-8-19(27)29-17(12)10-14/h1-10H,11H2
InChIKeyYPMILNGJQSRENN-UHFFFAOYSA-N
MW420.77 g/mol
LogP5.23
Rot. Bonds4

About 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]chromen-2-one

7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]chromen-2-one (PubChem CID 57458217) has the molecular formula C20H12ClF3N2O3 and a molecular weight of 420.77 g/mol. Its IUPAC name is 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]chromen-2-one
PubChem CID57458217
Molecular FormulaC20H12ClF3N2O3
Molecular Weight420.77 g/mol
Exact Mass420.05
IUPAC Name7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]chromen-2-one
SMILESO=c1ccc2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2o1
InChIInChI=1S/C20H12ClF3N2O3/c21-15-3-1-2-4-16(15)26-13(9-18(25-26)20(22,23)24)11-28-14-7-5-12-6-8-19(27)29-17(12)10-14/h1-10H,11H2
InChIKeyYPMILNGJQSRENN-UHFFFAOYSA-N
XLogP5.23
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.77
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[4-[(4-Chlorophenyl)diazenyl]-3,5-dimethylpyrazol-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 44513983
1-(2-Chlorophenyl)-5-[(4-phenylmethoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole
CID 57458203
1-(2-Chlorophenyl)-5-[(3-phenylmethoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole
CID 57458204
Benzyl 4-[[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]benzoate
CID 57458205
(E)-3-[3-[[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]prop-2-enoic acid
CID 57458219
Ethyl 4-({[1-(2-chlorophenyl)-3-(trifluoromethyl)-1h-pyrazol-5-yl]methyl}oxy)benzoate
CID 57458221
(E)-3-[4-[[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]prop-2-enoic acid
CID 57458225
5-(Biphenyl-4-yloxymethyl)-1-(2-chlorophenyl)-3-trifluoromethyl-1h-pyrazole
CID 57458241
1-(2,6-Dichlorophenyl)-5-[(4-phenylphenoxy)methyl]-3-(trifluoromethyl)pyrazole
CID 57458729
1-(2-Chlorophenyl)-5-[[4-(2-methoxy-5-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 59240004
1-(2,6-Dichlorophenyl)-5-[[4-(3,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 59240044
1-(2-Chlorophenyl)-5-[[4-(3-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 59240084

Frequently Asked Questions

What is the IUPAC name of 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]chromen-2-one?
The IUPAC name of 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]chromen-2-one (CID 57458217) is 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]chromen-2-one.
What is the SMILES notation for 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]chromen-2-one?
The canonical SMILES for 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]chromen-2-one is O=c1ccc2ccc(OCc3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2o1.
What is the InChIKey of 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]chromen-2-one?
The InChIKey is YPMILNGJQSRENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N2O3/c21-15-3-1-2-4-16(15)26-13(9-18(25-26)20(22,23)24)11-28-14-7-5-12-6-8-19(27)29-17(12)10-14/h1-10H,11H2.
What are the key properties of 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]chromen-2-one?
7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]chromen-2-one has a molecular weight of 420.77 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]chromen-2-one is sourced from PubChem (CID 57458217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).