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

C18H22N2O3 — CID 139085173

IUPAC1-[(4S,5R,6S)-6-hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone
SMILESCOc1ccc([C@H]2c3c(n[nH]c3C)C[C@](C)(O)[C@@H]2C(C)=O)cc1
InChIInChI=1S/C18H22N2O3/c1-10-15-14(20-19-10)9-18(3,22)17(11(2)21)16(15)12-5-7-13(23-4)8-6-12/h5-8,16-17,22H,9H2,1-4H3,(H,19,20)/t16-,17+,18-/m0/s1
InChIKeyZDLGDZFLNPOCFN-KSZLIROESA-N
MW314.39 g/mol
LogP2.37
Rot. Bonds3

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

1-[(4S,5R,6S)-6-hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone (PubChem CID 139085173) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[(4S,5R,6S)-6-hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4S,5R,6S)-6-hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone
PubChem CID139085173
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name1-[(4S,5R,6S)-6-hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone
SMILESCOc1ccc([C@H]2c3c(n[nH]c3C)C[C@](C)(O)[C@@H]2C(C)=O)cc1
InChIInChI=1S/C18H22N2O3/c1-10-15-14(20-19-10)9-18(3,22)17(11(2)21)16(15)12-5-7-13(23-4)8-6-12/h5-8,16-17,22H,9H2,1-4H3,(H,19,20)/t16-,17+,18-/m0/s1
InChIKeyZDLGDZFLNPOCFN-KSZLIROESA-N
XLogP2.37
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-[4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]ethanone
CID 3244963
1-[6-hydroxy-3,6-dimethyl-4-(4-methylphenyl)-4,5,6,7-tetrahydro-2H-indazol-5-yl]ethanone
CID 3416252
6-(4-methoxyphenyl)-3-methyl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 6472744
2-(7-isopropyl-4-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl methyl ether
CID 6544462
3-(4-methoxyphenyl)-6,6-dimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 705635
2H-Indazole-5-carboxylic acid, 4,5,6,7-tetrahydro-, 6-hydroxy-6-methyl-4-phenyl-3-(phenylmethoxy)-, ethyl ester, (4-alpha,5-beta,6-alpha)-
CID 3049340
2H-Indazole-5-carboxylic acid, 4,5,6,7-tetrahydro-, 3-(3-ethoxy-3-oxopropoxy)-6-hydroxy-6-methyl-4-phenyl-, ethyl ester, (4-alpha,5-beta,6-alpha)-
CID 3049341
3-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-indazole-7-carboxamide
CID 118738011
1-[4-(2-fluorophenyl)-6-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-5-yl]ethanone
CID 2881931
(6S)-3-(4-methoxyphenyl)-6-phenyl-1,5,6,7-tetrahydroindazol-4-one
CID 25421166

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R,6S)-6-hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone?
The IUPAC name of 1-[(4S,5R,6S)-6-hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone (CID 139085173) is 1-[(4S,5R,6S)-6-hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone.
What is the SMILES notation for 1-[(4S,5R,6S)-6-hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone?
The canonical SMILES for 1-[(4S,5R,6S)-6-hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone is COc1ccc([C@H]2c3c(n[nH]c3C)C[C@](C)(O)[C@@H]2C(C)=O)cc1.
What is the InChIKey of 1-[(4S,5R,6S)-6-hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone?
The InChIKey is ZDLGDZFLNPOCFN-KSZLIROESA-N. The full InChI is InChI=1S/C18H22N2O3/c1-10-15-14(20-19-10)9-18(3,22)17(11(2)21)16(15)12-5-7-13(23-4)8-6-12/h5-8,16-17,22H,9H2,1-4H3,(H,19,20)/t16-,17+,18-/m0/s1.
What are the key properties of 1-[(4S,5R,6S)-6-hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone?
1-[(4S,5R,6S)-6-hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone has a molecular weight of 314.39 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R,6S)-6-hydroxy-4-(4-methoxyphenyl)-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone is sourced from PubChem (CID 139085173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).