7,8-dimethoxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one

C22H17F3N2O4 — CID 164603711

IUPAC7,8-dimethoxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one
SMILESCOc1ccc2c(=O)c(-c3cnn(-c4cccc(C)c4)c3)c(C(F)(F)F)oc2c1OC
InChIInChI=1S/C22H17F3N2O4/c1-12-5-4-6-14(9-12)27-11-13(10-26-27)17-18(28)15-7-8-16(29-2)20(30-3)19(15)31-21(17)22(23,24)25/h4-11H,1-3H3
InChIKeySNQNTTHGROHAFU-UHFFFAOYSA-N
MW430.38 g/mol
LogP4.99
Rot. Bonds4

About 7,8-dimethoxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one

7,8-dimethoxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one (PubChem CID 164603711) has the molecular formula C22H17F3N2O4 and a molecular weight of 430.38 g/mol. Its IUPAC name is 7,8-dimethoxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name7,8-dimethoxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one
PubChem CID164603711
Molecular FormulaC22H17F3N2O4
Molecular Weight430.38 g/mol
Exact Mass430.11
IUPAC Name7,8-dimethoxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one
SMILESCOc1ccc2c(=O)c(-c3cnn(-c4cccc(C)c4)c3)c(C(F)(F)F)oc2c1OC
InChIInChI=1S/C22H17F3N2O4/c1-12-5-4-6-14(9-12)27-11-13(10-26-27)17-18(28)15-7-8-16(29-2)20(30-3)19(15)31-21(17)22(23,24)25/h4-11H,1-3H3
InChIKeySNQNTTHGROHAFU-UHFFFAOYSA-N
XLogP4.99
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 54.99
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-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 7,8-dimethoxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one (CID 164603711) is 7,8-dimethoxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 7,8-dimethoxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 7,8-dimethoxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one is COc1ccc2c(=O)c(-c3cnn(-c4cccc(C)c4)c3)c(C(F)(F)F)oc2c1OC.
What is the InChIKey of 7,8-dimethoxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one?
The InChIKey is SNQNTTHGROHAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O4/c1-12-5-4-6-14(9-12)27-11-13(10-26-27)17-18(28)15-7-8-16(29-2)20(30-3)19(15)31-21(17)22(23,24)25/h4-11H,1-3H3.
What are the key properties of 7,8-dimethoxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one?
7,8-dimethoxy-3-[1-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one has a molecular weight of 430.38 g/mol, XLogP of 4.99, 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-(3-methylphenyl)pyrazol-4-yl]-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 164603711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).