methyl 6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate

C17H20N2O5 — CID 4202498

IUPACmethyl 6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCOC(=O)C1C(c2ccc(OC)cc2)c2c([nH][nH]c2=O)CC1(C)O
InChIInChI=1S/C17H20N2O5/c1-17(22)8-11-13(15(20)19-18-11)12(14(17)16(21)24-3)9-4-6-10(23-2)7-5-9/h4-7,12,14,22H,8H2,1-3H3,(H2,18,19,20)
InChIKeyRGSDRBMHTDALNV-UHFFFAOYSA-N
MW332.36 g/mol
LogP0.94
Rot. Bonds3

About methyl 6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate

methyl 6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (PubChem CID 4202498) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl 6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
PubChem CID4202498
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Namemethyl 6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCOC(=O)C1C(c2ccc(OC)cc2)c2c([nH][nH]c2=O)CC1(C)O
InChIInChI=1S/C17H20N2O5/c1-17(22)8-11-13(15(20)19-18-11)12(14(17)16(21)24-3)9-4-6-10(23-2)7-5-9/h4-7,12,14,22H,8H2,1-3H3,(H2,18,19,20)
InChIKeyRGSDRBMHTDALNV-UHFFFAOYSA-N
XLogP0.94
TPSA104.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate with MolForge

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Related Compounds

ethyl 4-(3,4-dimethoxyphenyl)-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-2H-indazole-5-carboxylate
CID 3484223
Ethyl 4-(3,4-dimethoxyphenyl)-3,6-dihydroxy-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
CID 3049331
2H-Indazole-5-carboxylic acid, 4,5,6,7-tetrahydro-, 3,6-dihydroxy-4-(3-ethoxy-4-(phenylmethoxy)phenyl)-6-methyl-, ethyl ester, (4-alpha,5-beta,6-alpha)-
CID 3049332
2H-Indazole-5-carboxylic acid, 4,5,6,7-tetrahydro-, 3,6-dihydroxy-6-methyl-4-(4-(phenylmethoxy)phenyl)-, ethyl ester, (4-alpha,5-beta,6-alpha)-
CID 3049333
2H-Indazole-5-carboxylic acid, 4,5,6,7-tetrahydro-, 3,6-dihydroxy-6-methyl-4-phenyl-, methyl ester, (4-alpha,5-beta,6-alpha)-
CID 3049334
2H-Indazole-5-carboxylic acid, 4,5,6,7-tetrahydro-, 3,6-dihydroxy-4-(3,4-dimethoxyphenyl)-6-methyl-, methyl ester, (4-alpha,5-beta,6-alpha)-
CID 3049335
ethyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-5-methyl-1H-pyrazol-4-yl)propanoate
CID 71702151
ethyl 3-(3-hydroxy-5-methyl-1H-pyrazol-4-yl)-3-(4-methoxyphenyl)propanoate
CID 71706283
4-(4-Methoxyphenyl)-6-phenyl-4,5-dihydro-2h-indazol-3-ol
CID 76312605
3-(6-Methyl-2-oxochromen-4-yl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoic acid
CID 137657042
4,4'-((4-Methoxyphenyl)methylene)bis(3-methyl-1h-pyrazol-5-ol)
CID 2921278
Prop-2-EN-1-YL 3,6-dihydroxy-6-methyl-4-phenyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
CID 6484406

Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The IUPAC name of methyl 6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (CID 4202498) is methyl 6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.
What is the SMILES notation for methyl 6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The canonical SMILES for methyl 6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is COC(=O)C1C(c2ccc(OC)cc2)c2c([nH][nH]c2=O)CC1(C)O.
What is the InChIKey of methyl 6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The InChIKey is RGSDRBMHTDALNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-17(22)8-11-13(15(20)19-18-11)12(14(17)16(21)24-3)9-4-6-10(23-2)7-5-9/h4-7,12,14,22H,8H2,1-3H3,(H2,18,19,20).
What are the key properties of methyl 6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
methyl 6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-4-(4-methoxyphenyl)-6-methyl-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is sourced from PubChem (CID 4202498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).