1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,4-dimethylpyrano[3,2-d]pyrazol-6-one

C15H9Cl2F3N2O2 — CID 123541807

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,4-dimethylpyrano[3,2-d]pyrazol-6-one
SMILESCc1cc(=O)oc2c1c(C)nn2-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H9Cl2F3N2O2/c1-6-3-11(23)24-14-12(6)7(2)21-22(14)13-9(16)4-8(5-10(13)17)15(18,19)20/h3-5H,1-2H3
InChIKeyWBMFTICRZDYKDI-UHFFFAOYSA-N
MW377.15 g/mol
LogP4.92
Rot. Bonds1

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,4-dimethylpyrano[3,2-d]pyrazol-6-one

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,4-dimethylpyrano[3,2-d]pyrazol-6-one (PubChem CID 123541807) has the molecular formula C15H9Cl2F3N2O2 and a molecular weight of 377.15 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,4-dimethylpyrano[3,2-d]pyrazol-6-one.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,4-dimethylpyrano[3,2-d]pyrazol-6-one
PubChem CID123541807
Molecular FormulaC15H9Cl2F3N2O2
Molecular Weight377.15 g/mol
Exact Mass376.00
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,4-dimethylpyrano[3,2-d]pyrazol-6-one
SMILESCc1cc(=O)oc2c1c(C)nn2-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H9Cl2F3N2O2/c1-6-3-11(23)24-14-12(6)7(2)21-22(14)13-9(16)4-8(5-10(13)17)15(18,19)20/h3-5H,1-2H3
InChIKeyWBMFTICRZDYKDI-UHFFFAOYSA-N
XLogP4.92
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.15
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,4-dimethylpyrano[3,2-d]pyrazol-6-one?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,4-dimethylpyrano[3,2-d]pyrazol-6-one (CID 123541807) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,4-dimethylpyrano[3,2-d]pyrazol-6-one.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,4-dimethylpyrano[3,2-d]pyrazol-6-one?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,4-dimethylpyrano[3,2-d]pyrazol-6-one is Cc1cc(=O)oc2c1c(C)nn2-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,4-dimethylpyrano[3,2-d]pyrazol-6-one?
The InChIKey is WBMFTICRZDYKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2F3N2O2/c1-6-3-11(23)24-14-12(6)7(2)21-22(14)13-9(16)4-8(5-10(13)17)15(18,19)20/h3-5H,1-2H3.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,4-dimethylpyrano[3,2-d]pyrazol-6-one?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,4-dimethylpyrano[3,2-d]pyrazol-6-one has a molecular weight of 377.15 g/mol, XLogP of 4.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3,4-dimethylpyrano[3,2-d]pyrazol-6-one is sourced from PubChem (CID 123541807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).