1-(4-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrano[3,2-d]pyrazol-6-one

C14H8ClF3N2O2 — CID 699801

IUPAC1-(4-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrano[3,2-d]pyrazol-6-one
SMILESCc1cc(=O)oc2c1c(C(F)(F)F)nn2-c1ccc(Cl)cc1
InChIInChI=1S/C14H8ClF3N2O2/c1-7-6-10(21)22-13-11(7)12(14(16,17)18)19-20(13)9-4-2-8(15)3-5-9/h2-6H,1H3
InChIKeyXJYJFIDHCDSDNK-UHFFFAOYSA-N
MW328.68 g/mol
LogP3.96
Rot. Bonds1

About 1-(4-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrano[3,2-d]pyrazol-6-one

1-(4-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrano[3,2-d]pyrazol-6-one (PubChem CID 699801) has the molecular formula C14H8ClF3N2O2 and a molecular weight of 328.68 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrano[3,2-d]pyrazol-6-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrano[3,2-d]pyrazol-6-one
PubChem CID699801
Molecular FormulaC14H8ClF3N2O2
Molecular Weight328.68 g/mol
Exact Mass328.02
IUPAC Name1-(4-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrano[3,2-d]pyrazol-6-one
SMILESCc1cc(=O)oc2c1c(C(F)(F)F)nn2-c1ccc(Cl)cc1
InChIInChI=1S/C14H8ClF3N2O2/c1-7-6-10(21)22-13-11(7)12(14(16,17)18)19-20(13)9-4-2-8(15)3-5-9/h2-6H,1H3
InChIKeyXJYJFIDHCDSDNK-UHFFFAOYSA-N
XLogP3.96
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.68
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-Chlorophenyl)-3,4-dimethylpyrano[2,3-c]pyrazol-6(1H)-one
CID 354609
1-(4-chlorophenyl)-3,4-dimethylpyrano[2,3-c]pyrazol-6(1H)-one
CID 696875
4-Methyl-1-phenyl-3-(trifluoromethyl)-1,6-dihydropyrano[2,3-c]pyrazol-6-one
CID 2799865
5-Ethyl-3,4-dimethyl-1-phenylpyrano[2,3-c]pyrazol-6-one
CID 700657
3,4-dimethyl-1-(3-methylphenyl)pyrano[2,3-c]pyrazol-6(1H)-one
CID 1264987
1-(3-Chlorophenyl)-3-methyl-4-(trifluoromethyl)pyrano[3,2-d]pyrazol-6-one
CID 2799856
1-(3-chloro-4-fluorophenyl)-3,4-dimethylpyrano[2,3-c]pyrazol-6(1H)-one
CID 701445
3,4-dimethyl-1-phenylpyrano[2,3-c]pyrazol-6(1H)-one
CID 705812
1-(3,5-dichlorophenyl)-3,4-dimethylpyrano[2,3-c]pyrazol-6(1H)-one
CID 712454
3-Methyl-1-phenyl-4-(trifluoromethyl)pyrano[3,2-d]pyrazol-6-one
CID 2799858
1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-3,4-dimethylpyrano[2,3-c]pyrazol-6(1H)-one
CID 123541807
1-(3-chloro-4-methylphenyl)-3,4-dimethylpyrano[2,3-c]pyrazol-6(1H)-one
CID 707140

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrano[3,2-d]pyrazol-6-one?
The IUPAC name of 1-(4-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrano[3,2-d]pyrazol-6-one (CID 699801) is 1-(4-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrano[3,2-d]pyrazol-6-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrano[3,2-d]pyrazol-6-one?
The canonical SMILES for 1-(4-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrano[3,2-d]pyrazol-6-one is Cc1cc(=O)oc2c1c(C(F)(F)F)nn2-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrano[3,2-d]pyrazol-6-one?
The InChIKey is XJYJFIDHCDSDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N2O2/c1-7-6-10(21)22-13-11(7)12(14(16,17)18)19-20(13)9-4-2-8(15)3-5-9/h2-6H,1H3.
What are the key properties of 1-(4-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrano[3,2-d]pyrazol-6-one?
1-(4-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrano[3,2-d]pyrazol-6-one has a molecular weight of 328.68 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrano[3,2-d]pyrazol-6-one is sourced from PubChem (CID 699801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).