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

C19H24N2O4 — CID 51409975

IUPAC1-[(4R,5R,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-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)cc1OC
InChIInChI=1S/C19H24N2O4/c1-10-16-13(21-20-10)9-19(3,23)18(11(2)22)17(16)12-6-7-14(24-4)15(8-12)25-5/h6-8,17-18,23H,9H2,1-5H3,(H,20,21)/t17-,18-,19-/m1/s1
InChIKeyMBIMTDRCHGLGLC-GUDVDZBRSA-N
MW344.41 g/mol
LogP2.38
Rot. Bonds4

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

1-[(4R,5R,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone (PubChem CID 51409975) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-[(4R,5R,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4R,5R,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone
PubChem CID51409975
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name1-[(4R,5R,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-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)cc1OC
InChIInChI=1S/C19H24N2O4/c1-10-16-13(21-20-10)9-19(3,23)18(11(2)22)17(16)12-6-7-14(24-4)15(8-12)25-5/h6-8,17-18,23H,9H2,1-5H3,(H,20,21)/t17-,18-,19-/m1/s1
InChIKeyMBIMTDRCHGLGLC-GUDVDZBRSA-N
XLogP2.38
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4R,5S,6R)-4-(3-fluorophenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone
CID 1414792
1-[(1R,2S,6R)-3-acetyl-4-anilino-2-(3,4-dimethoxyphenyl)-6-hydroxy-6-methylcyclohex-3-en-1-yl]ethanone
CID 7430024
methyl (4S,5S,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 11895463
ethyl (4R,5S,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 7420374
1-[(4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
CID 7121808
1-[(4R,5R,6S)-4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
CID 6921294
1-[(4R,5R,6S)-4-(4-bromophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
CID 11880861
1-[(4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
CID 1239045
(2R,3R,4R,5R)-2,4-diacetyl-5-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-methylcyclohexan-1-one
CID 92640681
ethyl (4R,5R,6S)-6-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 124819930
11-(3,4-dimethoxyphenyl)-13-methyl-17-oxa-2,14,15-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,12,15-pentaen-9-amine
CID 118724700
diethyl 2-(3,4-dimethoxyphenyl)-4-hydroxy-6-hydroxyimino-4-methylcyclohexane-1,3-dicarboxylate
CID 660852

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone?
The IUPAC name of 1-[(4R,5R,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone (CID 51409975) is 1-[(4R,5R,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone.
What is the SMILES notation for 1-[(4R,5R,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone?
The canonical SMILES for 1-[(4R,5R,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-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)cc1OC.
What is the InChIKey of 1-[(4R,5R,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone?
The InChIKey is MBIMTDRCHGLGLC-GUDVDZBRSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-10-16-13(21-20-10)9-19(3,23)18(11(2)22)17(16)12-6-7-14(24-4)15(8-12)25-5/h6-8,17-18,23H,9H2,1-5H3,(H,20,21)/t17-,18-,19-/m1/s1.
What are the key properties of 1-[(4R,5R,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone?
1-[(4R,5R,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone has a molecular weight of 344.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R,6R)-4-(3,4-dimethoxyphenyl)-6-hydroxy-3,6-dimethyl-2,4,5,7-tetrahydroindazol-5-yl]ethanone is sourced from PubChem (CID 51409975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).