1-[(4R,5S,6R)-4-(3-fluorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone

C17H19FN2O2 — CID 1414792

IUPAC1-[(4R,5S,6R)-4-(3-fluorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone
SMILESCC(=O)[C@H]1[C@H](c2cccc(F)c2)c2c(n[nH]c2C)C[C@@]1(C)O
InChIInChI=1S/C17H19FN2O2/c1-9-14-13(20-19-9)8-17(3,22)16(10(2)21)15(14)11-5-4-6-12(18)7-11/h4-7,15-16,22H,8H2,1-3H3,(H,19,20)/t15-,16+,17-/m1/s1
InChIKeyNGTLYMQTTVSXRG-IXDOHACOSA-N
MW302.35 g/mol
LogP2.50
Rot. Bonds2

About 1-[(4R,5S,6R)-4-(3-fluorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone

1-[(4R,5S,6R)-4-(3-fluorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone (PubChem CID 1414792) has the molecular formula C17H19FN2O2 and a molecular weight of 302.35 g/mol. Its IUPAC name is 1-[(4R,5S,6R)-4-(3-fluorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4R,5S,6R)-4-(3-fluorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone
PubChem CID1414792
Molecular FormulaC17H19FN2O2
Molecular Weight302.35 g/mol
Exact Mass302.14
IUPAC Name1-[(4R,5S,6R)-4-(3-fluorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone
SMILESCC(=O)[C@H]1[C@H](c2cccc(F)c2)c2c(n[nH]c2C)C[C@@]1(C)O
InChIInChI=1S/C17H19FN2O2/c1-9-14-13(20-19-9)8-17(3,22)16(10(2)21)15(14)11-5-4-6-12(18)7-11/h4-7,15-16,22H,8H2,1-3H3,(H,19,20)/t15-,16+,17-/m1/s1
InChIKeyNGTLYMQTTVSXRG-IXDOHACOSA-N
XLogP2.50
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-Fluorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone
CID 4341541
1-(6-hydroxy-3,6-dimethyl-4-phenyl-4,5,6,7-tetrahydro-2H-indazol-5-yl)ethanone
CID 3150944
1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-4,5,6,7-tetrahydro-2H-indazol-5-yl]ethanone
CID 3416252
1-[4-(4-Chlorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone
CID 3478916
3,6-Dimethyl-4-phenyl-4,5,6,7-tetrahydro-2hindazole-6-ol
CID 3148951
1-[4-(2-fluorophenyl)-6-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-5-yl]ethanone
CID 2881931
1-[4-(4-ethylphenyl)-6-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-5-yl]ethanone
CID 619619
1-(6-hydroxy-3,6-dimethyl-4-(3-nitrophenyl)-4,5,6,7-tetrahydro-2H-indazol-5-yl)ethanone
CID 622602
rac-5-Acetyl-6-hydroxy-3,6-dimethyl-4-phenyl-4,5,6,7-tetrahydro-2H-indazole
CID 838672
rac-5-Acetyl-6-hydroxy-3,6-dimethyl-4-phenyl-2H-4,5,6,7-tetrahydroindazol-1-ium chloride
CID 139079141
rac-1-[6-Hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-5-yl]ethanone
CID 139085173
1-[(4R,5R,6R)-4-(3-fluorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone
CID 1876992

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S,6R)-4-(3-fluorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone?
The IUPAC name of 1-[(4R,5S,6R)-4-(3-fluorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone (CID 1414792) is 1-[(4R,5S,6R)-4-(3-fluorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone.
What is the SMILES notation for 1-[(4R,5S,6R)-4-(3-fluorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone?
The canonical SMILES for 1-[(4R,5S,6R)-4-(3-fluorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone is CC(=O)[C@H]1[C@H](c2cccc(F)c2)c2c(n[nH]c2C)C[C@@]1(C)O.
What is the InChIKey of 1-[(4R,5S,6R)-4-(3-fluorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone?
The InChIKey is NGTLYMQTTVSXRG-IXDOHACOSA-N. The full InChI is InChI=1S/C17H19FN2O2/c1-9-14-13(20-19-9)8-17(3,22)16(10(2)21)15(14)11-5-4-6-12(18)7-11/h4-7,15-16,22H,8H2,1-3H3,(H,19,20)/t15-,16+,17-/m1/s1.
What are the key properties of 1-[(4R,5S,6R)-4-(3-fluorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone?
1-[(4R,5S,6R)-4-(3-fluorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone has a molecular weight of 302.35 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S,6R)-4-(3-fluorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone is sourced from PubChem (CID 1414792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).