ethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-phenylmethoxyphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate

C24H26N2O5 — CID 3049333

IUPACethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-phenylmethoxyphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccc(OCc3ccccc3)cc2)c2c([nH][nH]c2=O)C[C@]1(C)O
InChIInChI=1S/C24H26N2O5/c1-3-30-23(28)21-19(20-18(13-24(21,2)29)25-26-22(20)27)16-9-11-17(12-10-16)31-14-15-7-5-4-6-8-15/h4-12,19,21,29H,3,13-14H2,1-2H3,(H2,25,26,27)/t19-,21-,24-/m0/s1
InChIKeyJCZKNGGRZKGFFJ-PTLVVNQVSA-N
MW422.48 g/mol
LogP2.90
Rot. Bonds6

About ethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-phenylmethoxyphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate

ethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-phenylmethoxyphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (PubChem CID 3049333) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is ethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-phenylmethoxyphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-phenylmethoxyphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
PubChem CID3049333
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Nameethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-phenylmethoxyphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccc(OCc3ccccc3)cc2)c2c([nH][nH]c2=O)C[C@]1(C)O
InChIInChI=1S/C24H26N2O5/c1-3-30-23(28)21-19(20-18(13-24(21,2)29)25-26-22(20)27)16-9-11-17(12-10-16)31-14-15-7-5-4-6-8-15/h4-12,19,21,29H,3,13-14H2,1-2H3,(H2,25,26,27)/t19-,21-,24-/m0/s1
InChIKeyJCZKNGGRZKGFFJ-PTLVVNQVSA-N
XLogP2.90
TPSA104.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 2-methoxybenzoate
CID 3470051
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-methoxybenzoate
CID 2913985
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-4-(3,4-dimethoxyphenyl)-6-methyl-, methyl ester, (4-alpha,5-beta,6-alpha)-
CID 3049335
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
methyl 3,6-dihydroxy-4-(4-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
CID 4202498
Ethyl 3,6-dihydroxy-4-(4-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-2H-indazole-5-carboxylate
CID 392843
Ethyl 6-ethoxy-3,6-dihydroxy-4-(4-methoxyphenyl)-4,5,6,7-tetrahydro-2H-indazole-5-carboxylate
CID 392844

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-phenylmethoxyphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The IUPAC name of ethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-phenylmethoxyphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate (CID 3049333) is ethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-phenylmethoxyphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate.
What is the SMILES notation for ethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-phenylmethoxyphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The canonical SMILES for ethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-phenylmethoxyphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccc(OCc3ccccc3)cc2)c2c([nH][nH]c2=O)C[C@]1(C)O.
What is the InChIKey of ethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-phenylmethoxyphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
The InChIKey is JCZKNGGRZKGFFJ-PTLVVNQVSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-3-30-23(28)21-19(20-18(13-24(21,2)29)25-26-22(20)27)16-9-11-17(12-10-16)31-14-15-7-5-4-6-8-15/h4-12,19,21,29H,3,13-14H2,1-2H3,(H2,25,26,27)/t19-,21-,24-/m0/s1.
What are the key properties of ethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-phenylmethoxyphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate?
ethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-phenylmethoxyphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-4-(4-phenylmethoxyphenyl)-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate is sourced from PubChem (CID 3049333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).