1-[3,5-bis(trifluoromethyl)phenyl]-6-(furan-2-yl)-3-methyl-6,7-dihydro-5H-indazol-4-one

C20H14F6N2O2 — CID 23246851

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-6-(furan-2-yl)-3-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCc1nn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c1C(=O)CC(c1ccco1)C2
InChIInChI=1S/C20H14F6N2O2/c1-10-18-15(5-11(6-16(18)29)17-3-2-4-30-17)28(27-10)14-8-12(19(21,22)23)7-13(9-14)20(24,25)26/h2-4,7-9,11H,5-6H2,1H3
InChIKeyPHIJGGOKSGOFLD-UHFFFAOYSA-N
MW428.33 g/mol
LogP5.72
Rot. Bonds2

About 1-[3,5-bis(trifluoromethyl)phenyl]-6-(furan-2-yl)-3-methyl-6,7-dihydro-5H-indazol-4-one

1-[3,5-bis(trifluoromethyl)phenyl]-6-(furan-2-yl)-3-methyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 23246851) has the molecular formula C20H14F6N2O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-6-(furan-2-yl)-3-methyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-6-(furan-2-yl)-3-methyl-6,7-dihydro-5H-indazol-4-one
PubChem CID23246851
Molecular FormulaC20H14F6N2O2
Molecular Weight428.33 g/mol
Exact Mass428.10
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-6-(furan-2-yl)-3-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCc1nn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c1C(=O)CC(c1ccco1)C2
InChIInChI=1S/C20H14F6N2O2/c1-10-18-15(5-11(6-16(18)29)17-3-2-4-30-17)28(27-10)14-8-12(19(21,22)23)7-13(9-14)20(24,25)26/h2-4,7-9,11H,5-6H2,1H3
InChIKeyPHIJGGOKSGOFLD-UHFFFAOYSA-N
XLogP5.72
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.33
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-6-(furan-2-yl)-3-methyl-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 7447099
(6S)-6-(furan-2-yl)-3-methyl-1-pyridin-2-yl-6,7-dihydro-5H-indazol-4-one
CID 675383
(6S)-1-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-3-methyl-6,7-dihydro-5H-indazol-4-one
CID 40900714
1-(4-chlorophenyl)-6-(furan-2-yl)-3-(methylamino)-6,7-dihydro-5H-indazol-4-one
CID 16584382
(6R)-1-(4-chlorophenyl)-6-(furan-2-yl)-3-(methylamino)-6,7-dihydro-5H-indazol-4-one
CID 41387118
6-(furan-2-yl)-1-(4-methoxyphenyl)-3-(methylamino)-6,7-dihydro-5H-indazol-4-one
CID 16584384
1-(4,6-dimethylpyrimidin-2-yl)-3-(4-fluoroanilino)-6-(furan-2-yl)-6,7-dihydro-5H-indazol-4-one
CID 43903741
6-(furan-2-yl)-3-(3-methoxyanilino)-1-phenyl-6,7-dihydro-5H-indazol-4-one
CID 16584398
(8R)-3-(4-fluorophenyl)-8-(furan-2-yl)-2-methyl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
CID 26182804
1-(4-chlorophenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-indazol-4-one
CID 17228188
1-(4-fluorophenyl)-6-(furan-2-yl)-3-(prop-2-enylamino)-6,7-dihydro-5H-indazol-4-one
CID 17168566
7-(furan-2-yl)-4-methyl-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 2990960

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-6-(furan-2-yl)-3-methyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-6-(furan-2-yl)-3-methyl-6,7-dihydro-5H-indazol-4-one (CID 23246851) is 1-[3,5-bis(trifluoromethyl)phenyl]-6-(furan-2-yl)-3-methyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-6-(furan-2-yl)-3-methyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-6-(furan-2-yl)-3-methyl-6,7-dihydro-5H-indazol-4-one is Cc1nn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c1C(=O)CC(c1ccco1)C2.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-6-(furan-2-yl)-3-methyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is PHIJGGOKSGOFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N2O2/c1-10-18-15(5-11(6-16(18)29)17-3-2-4-30-17)28(27-10)14-8-12(19(21,22)23)7-13(9-14)20(24,25)26/h2-4,7-9,11H,5-6H2,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-6-(furan-2-yl)-3-methyl-6,7-dihydro-5H-indazol-4-one?
1-[3,5-bis(trifluoromethyl)phenyl]-6-(furan-2-yl)-3-methyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 428.33 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-6-(furan-2-yl)-3-methyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 23246851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).