1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-3-cyclopropyl-4-hydroxybutan-1-one

C26H22ClFN2O2 — CID 146976002

IUPAC1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-3-cyclopropyl-4-hydroxybutan-1-one
SMILESO=C(CC(CO)C1CC1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C26H22ClFN2O2/c27-23-4-2-1-3-21(23)26-22-12-7-17(25(32)14-18(15-31)16-5-6-16)13-24(22)30(29-26)20-10-8-19(28)9-11-20/h1-4,7-13,16,18,31H,5-6,14-15H2
InChIKeyANJCFCHBZUKESW-UHFFFAOYSA-N
MW448.93 g/mol
LogP6.08
Rot. Bonds7

About 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-3-cyclopropyl-4-hydroxybutan-1-one

1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-3-cyclopropyl-4-hydroxybutan-1-one (PubChem CID 146976002) has the molecular formula C26H22ClFN2O2 and a molecular weight of 448.93 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-3-cyclopropyl-4-hydroxybutan-1-one.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-3-cyclopropyl-4-hydroxybutan-1-one
PubChem CID146976002
Molecular FormulaC26H22ClFN2O2
Molecular Weight448.93 g/mol
Exact Mass448.14
IUPAC Name1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-3-cyclopropyl-4-hydroxybutan-1-one
SMILESO=C(CC(CO)C1CC1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C26H22ClFN2O2/c27-23-4-2-1-3-21(23)26-22-12-7-17(25(32)14-18(15-31)16-5-6-16)13-24(22)30(29-26)20-10-8-19(28)9-11-20/h1-4,7-13,16,18,31H,5-6,14-15H2
InChIKeyANJCFCHBZUKESW-UHFFFAOYSA-N
XLogP6.08
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.93
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-2-hydroxyethanone
CID 153447161
(3S,4R)-1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-4-hydroxy-3-(hydroxymethyl)-4-phenylbutan-1-one
CID 160646321
1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-2-[(1R,2R)-2-hydroxycyclopentyl]ethanone
CID 159605487
1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-2-(oxetan-3-yl)ethanone
CID 147890998
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(1S,2R)-2-hydroxycyclopentyl]indazole-6-carboxamide
CID 146220196
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(oxetan-3-yl)indazole-6-carboxamide
CID 134522059
3-(2-chlorophenyl)-N-(1-cyanocyclopropyl)-1-(4-fluorophenyl)indazole-6-carboxamide
CID 134522594
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(4-hydroxy-1,1-dioxothiolan-3-yl)indazole-6-carboxamide
CID 134522049
N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(2-chlorophenyl)-1-(4-fluorophenyl)indazole-6-carboxamide
CID 134522119
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-(1,2,5-thiadiazol-3-ylmethyl)indazole-6-carboxamide
CID 134522042
4-chloro-3-[1-(4-fluorophenyl)-6-[2-(3-methyl-1,1-dioxothiolan-3-yl)acetyl]indazol-3-yl]benzamide
CID 159628974
3-(2-chloro-5-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
CID 134522656

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-3-cyclopropyl-4-hydroxybutan-1-one?
The IUPAC name of 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-3-cyclopropyl-4-hydroxybutan-1-one (CID 146976002) is 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-3-cyclopropyl-4-hydroxybutan-1-one.
What is the SMILES notation for 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-3-cyclopropyl-4-hydroxybutan-1-one?
The canonical SMILES for 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-3-cyclopropyl-4-hydroxybutan-1-one is O=C(CC(CO)C1CC1)c1ccc2c(-c3ccccc3Cl)nn(-c3ccc(F)cc3)c2c1.
What is the InChIKey of 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-3-cyclopropyl-4-hydroxybutan-1-one?
The InChIKey is ANJCFCHBZUKESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2O2/c27-23-4-2-1-3-21(23)26-22-12-7-17(25(32)14-18(15-31)16-5-6-16)13-24(22)30(29-26)20-10-8-19(28)9-11-20/h1-4,7-13,16,18,31H,5-6,14-15H2.
What are the key properties of 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-3-cyclopropyl-4-hydroxybutan-1-one?
1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-3-cyclopropyl-4-hydroxybutan-1-one has a molecular weight of 448.93 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)indazol-6-yl]-3-cyclopropyl-4-hydroxybutan-1-one is sourced from PubChem (CID 146976002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).