4-[(3R,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid

C24H22F2N2O3 — CID 92885420

IUPAC4-[(3R,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H22F2N2O3/c25-18-8-4-15(5-9-18)14-17-2-1-3-20-23(17)27-28(21(29)12-13-22(30)31)24(20)16-6-10-19(26)11-7-16/h4-11,14,20,24H,1-3,12-13H2,(H,30,31)/b17-14-/t20-,24-/m0/s1
InChIKeyUIZUUVXQIBFHTF-OOKCMDACSA-N
MW424.45 g/mol
LogP4.95
Rot. Bonds5

About 4-[(3R,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid

4-[(3R,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid (PubChem CID 92885420) has the molecular formula C24H22F2N2O3 and a molecular weight of 424.45 g/mol. Its IUPAC name is 4-[(3R,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3R,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid
PubChem CID92885420
Molecular FormulaC24H22F2N2O3
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name4-[(3R,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H22F2N2O3/c25-18-8-4-15(5-9-18)14-17-2-1-3-20-23(17)27-28(21(29)12-13-22(30)31)24(20)16-6-10-19(26)11-7-16/h4-11,14,20,24H,1-3,12-13H2,(H,30,31)/b17-14-/t20-,24-/m0/s1
InChIKeyUIZUUVXQIBFHTF-OOKCMDACSA-N
XLogP4.95
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid
CID 6377277
4-[(3R,3aR,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid
CID 11885676
(3S,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
CID 7640479
(3S,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioamide
CID 51416205
[(7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-4-ylmethanone
CID 6012243
[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-methylpropanoate
CID 23989494
[(7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
CID 6010481
[(3S,3aR,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone
CID 51439960
[(3R,3aS)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone
CID 7279232
(3R,3aR)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-2-phenyl-3a,4,5,6-tetrahydro-3H-indazole
CID 7155020
[2-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 75409490
2-(2-chlorophenoxy)-1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 4663800

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3R,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid (CID 92885420) is 4-[(3R,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3R,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3R,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 4-[(3R,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid?
The InChIKey is UIZUUVXQIBFHTF-OOKCMDACSA-N. The full InChI is InChI=1S/C24H22F2N2O3/c25-18-8-4-15(5-9-18)14-17-2-1-3-20-23(17)27-28(21(29)12-13-22(30)31)24(20)16-6-10-19(26)11-7-16/h4-11,14,20,24H,1-3,12-13H2,(H,30,31)/b17-14-/t20-,24-/m0/s1.
What are the key properties of 4-[(3R,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid?
4-[(3R,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid has a molecular weight of 424.45 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,3aR,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 92885420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).