1-(3-chloro-4-fluorophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one

C14H10ClFN2O2 — CID 701445

IUPAC1-(3-chloro-4-fluorophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one
SMILESCc1cc(=O)oc2c1c(C)nn2-c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H10ClFN2O2/c1-7-5-12(19)20-14-13(7)8(2)17-18(14)9-3-4-11(16)10(15)6-9/h3-6H,1-2H3
InChIKeyPDLSITQVAJMLGT-UHFFFAOYSA-N
MW292.70 g/mol
LogP3.39
Rot. Bonds1

About 1-(3-chloro-4-fluorophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one

1-(3-chloro-4-fluorophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one (PubChem CID 701445) has the molecular formula C14H10ClFN2O2 and a molecular weight of 292.70 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one
PubChem CID701445
Molecular FormulaC14H10ClFN2O2
Molecular Weight292.70 g/mol
Exact Mass292.04
IUPAC Name1-(3-chloro-4-fluorophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one
SMILESCc1cc(=O)oc2c1c(C)nn2-c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H10ClFN2O2/c1-7-5-12(19)20-14-13(7)8(2)17-18(14)9-3-4-11(16)10(15)6-9/h3-6H,1-2H3
InChIKeyPDLSITQVAJMLGT-UHFFFAOYSA-N
XLogP3.39
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.70
LogP ≤ 53.39
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-Bromophenyl)-3,4-dimethylpyrano[2,3-c]pyrazol-6(1H)-one
CID 555905
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
Ethyl (3,4-dimethyl-6-oxo-1-phenyl-1,6-dihydropyrano[2,3-c]pyrazol-5-yl)acetate
CID 674767
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-(4-Chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrano[5,6-d]pyrazol-6-one
CID 699801
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-one
CID 712454
3-Methyl-1-phenyl-4-(trifluoromethyl)pyrano[3,2-d]pyrazol-6-one
CID 2799858

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one (CID 701445) is 1-(3-chloro-4-fluorophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one is Cc1cc(=O)oc2c1c(C)nn2-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one?
The InChIKey is PDLSITQVAJMLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O2/c1-7-5-12(19)20-14-13(7)8(2)17-18(14)9-3-4-11(16)10(15)6-9/h3-6H,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one?
1-(3-chloro-4-fluorophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one has a molecular weight of 292.70 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one is sourced from PubChem (CID 701445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).