7,8-dimethoxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one

C21H15F3N2O4 — CID 1332981

IUPAC7,8-dimethoxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one
SMILESCOc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1OC
InChIInChI=1S/C21H15F3N2O4/c1-28-15-9-8-14-17(27)16(20(21(22,23)24)30-18(14)19(15)29-2)12-10-25-26(11-12)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyWALKQMJZIZFXGD-UHFFFAOYSA-N
MW416.36 g/mol
LogP4.68
Rot. Bonds4

About 7,8-dimethoxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one

7,8-dimethoxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one (PubChem CID 1332981) has the molecular formula C21H15F3N2O4 and a molecular weight of 416.36 g/mol. Its IUPAC name is 7,8-dimethoxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name7,8-dimethoxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one
PubChem CID1332981
Molecular FormulaC21H15F3N2O4
Molecular Weight416.36 g/mol
Exact Mass416.10
IUPAC Name7,8-dimethoxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one
SMILESCOc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1OC
InChIInChI=1S/C21H15F3N2O4/c1-28-15-9-8-14-17(27)16(20(21(22,23)24)30-18(14)19(15)29-2)12-10-25-26(11-12)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyWALKQMJZIZFXGD-UHFFFAOYSA-N
XLogP4.68
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 7,8-dimethoxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one (CID 1332981) is 7,8-dimethoxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 7,8-dimethoxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 7,8-dimethoxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one is COc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1OC.
What is the InChIKey of 7,8-dimethoxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one?
The InChIKey is WALKQMJZIZFXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O4/c1-28-15-9-8-14-17(27)16(20(21(22,23)24)30-18(14)19(15)29-2)12-10-25-26(11-12)13-6-4-3-5-7-13/h3-11H,1-2H3.
What are the key properties of 7,8-dimethoxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one?
7,8-dimethoxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one has a molecular weight of 416.36 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 1332981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).