7-ethoxy-8-methyl-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one

C22H17F3N2O3 — CID 1330568

IUPAC7-ethoxy-8-methyl-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one
SMILESCCOc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1C
InChIInChI=1S/C22H17F3N2O3/c1-3-29-17-10-9-16-19(28)18(21(22(23,24)25)30-20(16)13(17)2)14-11-26-27(12-14)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3
InChIKeyLCAPKYLMHRMJOK-UHFFFAOYSA-N
MW414.38 g/mol
LogP5.37
Rot. Bonds4

About 7-ethoxy-8-methyl-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one

7-ethoxy-8-methyl-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one (PubChem CID 1330568) has the molecular formula C22H17F3N2O3 and a molecular weight of 414.38 g/mol. Its IUPAC name is 7-ethoxy-8-methyl-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name7-ethoxy-8-methyl-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one
PubChem CID1330568
Molecular FormulaC22H17F3N2O3
Molecular Weight414.38 g/mol
Exact Mass414.12
IUPAC Name7-ethoxy-8-methyl-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one
SMILESCCOc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1C
InChIInChI=1S/C22H17F3N2O3/c1-3-29-17-10-9-16-19(28)18(21(22(23,24)25)30-20(16)13(17)2)14-11-26-27(12-14)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3
InChIKeyLCAPKYLMHRMJOK-UHFFFAOYSA-N
XLogP5.37
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.38
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-8-methyl-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 7-ethoxy-8-methyl-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one (CID 1330568) is 7-ethoxy-8-methyl-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 7-ethoxy-8-methyl-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 7-ethoxy-8-methyl-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one is CCOc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1C.
What is the InChIKey of 7-ethoxy-8-methyl-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one?
The InChIKey is LCAPKYLMHRMJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3/c1-3-29-17-10-9-16-19(28)18(21(22(23,24)25)30-20(16)13(17)2)14-11-26-27(12-14)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3.
What are the key properties of 7-ethoxy-8-methyl-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one?
7-ethoxy-8-methyl-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one has a molecular weight of 414.38 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-8-methyl-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 1330568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).