3-[1-(3,5-dichlorophenyl)pyrazol-4-yl]-7,8-dihydroxy-2-(trifluoromethyl)chromen-4-one

C19H9Cl2F3N2O4 — CID 164603763

IUPAC3-[1-(3,5-dichlorophenyl)pyrazol-4-yl]-7,8-dihydroxy-2-(trifluoromethyl)chromen-4-one
SMILESO=c1c(-c2cnn(-c3cc(Cl)cc(Cl)c3)c2)c(C(F)(F)F)oc2c(O)c(O)ccc12
InChIInChI=1S/C19H9Cl2F3N2O4/c20-9-3-10(21)5-11(4-9)26-7-8(6-25-26)14-15(28)12-1-2-13(27)16(29)17(12)30-18(14)19(22,23)24/h1-7,27,29H
InChIKeyJFRRBZVXMNJDJO-UHFFFAOYSA-N
MW457.19 g/mol
LogP5.38
Rot. Bonds2

About 3-[1-(3,5-dichlorophenyl)pyrazol-4-yl]-7,8-dihydroxy-2-(trifluoromethyl)chromen-4-one

3-[1-(3,5-dichlorophenyl)pyrazol-4-yl]-7,8-dihydroxy-2-(trifluoromethyl)chromen-4-one (PubChem CID 164603763) has the molecular formula C19H9Cl2F3N2O4 and a molecular weight of 457.19 g/mol. Its IUPAC name is 3-[1-(3,5-dichlorophenyl)pyrazol-4-yl]-7,8-dihydroxy-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-[1-(3,5-dichlorophenyl)pyrazol-4-yl]-7,8-dihydroxy-2-(trifluoromethyl)chromen-4-one
PubChem CID164603763
Molecular FormulaC19H9Cl2F3N2O4
Molecular Weight457.19 g/mol
Exact Mass455.99
IUPAC Name3-[1-(3,5-dichlorophenyl)pyrazol-4-yl]-7,8-dihydroxy-2-(trifluoromethyl)chromen-4-one
SMILESO=c1c(-c2cnn(-c3cc(Cl)cc(Cl)c3)c2)c(C(F)(F)F)oc2c(O)c(O)ccc12
InChIInChI=1S/C19H9Cl2F3N2O4/c20-9-3-10(21)5-11(4-9)26-7-8(6-25-26)14-15(28)12-1-2-13(27)16(29)17(12)30-18(14)19(22,23)24/h1-7,27,29H
InChIKeyJFRRBZVXMNJDJO-UHFFFAOYSA-N
XLogP5.38
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.19
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

CID 5310850
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CID 1324165
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CID 5389030
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CID 5408594
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CID 1315236
CID 1315236
CID 1332981
CID 1332981
CID 5505129
CID 5505129
CID 5389254
CID 5389254
CID 145979179
CID 145979179
CID 1320940
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CID 5449380
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CID 145978958
CID 145978958

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-dichlorophenyl)pyrazol-4-yl]-7,8-dihydroxy-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-[1-(3,5-dichlorophenyl)pyrazol-4-yl]-7,8-dihydroxy-2-(trifluoromethyl)chromen-4-one (CID 164603763) is 3-[1-(3,5-dichlorophenyl)pyrazol-4-yl]-7,8-dihydroxy-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-[1-(3,5-dichlorophenyl)pyrazol-4-yl]-7,8-dihydroxy-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-[1-(3,5-dichlorophenyl)pyrazol-4-yl]-7,8-dihydroxy-2-(trifluoromethyl)chromen-4-one is O=c1c(-c2cnn(-c3cc(Cl)cc(Cl)c3)c2)c(C(F)(F)F)oc2c(O)c(O)ccc12.
What is the InChIKey of 3-[1-(3,5-dichlorophenyl)pyrazol-4-yl]-7,8-dihydroxy-2-(trifluoromethyl)chromen-4-one?
The InChIKey is JFRRBZVXMNJDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9Cl2F3N2O4/c20-9-3-10(21)5-11(4-9)26-7-8(6-25-26)14-15(28)12-1-2-13(27)16(29)17(12)30-18(14)19(22,23)24/h1-7,27,29H.
What are the key properties of 3-[1-(3,5-dichlorophenyl)pyrazol-4-yl]-7,8-dihydroxy-2-(trifluoromethyl)chromen-4-one?
3-[1-(3,5-dichlorophenyl)pyrazol-4-yl]-7,8-dihydroxy-2-(trifluoromethyl)chromen-4-one has a molecular weight of 457.19 g/mol, XLogP of 5.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-dichlorophenyl)pyrazol-4-yl]-7,8-dihydroxy-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 164603763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).