(4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-N,4-diphenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide

C21H21N3O3 — CID 98451867

IUPAC(4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-N,4-diphenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide
SMILESC[C@]1(O)Cc2[nH][nH]c(=O)c2[C@H](c2ccccc2)[C@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C21H21N3O3/c1-21(27)12-15-17(19(25)24-23-15)16(13-8-4-2-5-9-13)18(21)20(26)22-14-10-6-3-7-11-14/h2-11,16,18,27H,12H2,1H3,(H,22,26)(H2,23,24,25)/t16-,18-,21-/m0/s1
InChIKeyMFCMYLBYJQIUHC-MDKPJZGXSA-N
MW363.42 g/mol
LogP2.40
Rot. Bonds3

About (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-N,4-diphenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide

(4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-N,4-diphenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide (PubChem CID 98451867) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-N,4-diphenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name(4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-N,4-diphenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide
PubChem CID98451867
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-N,4-diphenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide
SMILESC[C@]1(O)Cc2[nH][nH]c(=O)c2[C@H](c2ccccc2)[C@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C21H21N3O3/c1-21(27)12-15-17(19(25)24-23-15)16(13-8-4-2-5-9-13)18(21)20(26)22-14-10-6-3-7-11-14/h2-11,16,18,27H,12H2,1H3,(H,22,26)(H2,23,24,25)/t16-,18-,21-/m0/s1
InChIKeyMFCMYLBYJQIUHC-MDKPJZGXSA-N
XLogP2.40
TPSA97.98 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-N,4-diphenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide?
The IUPAC name of (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-N,4-diphenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide (CID 98451867) is (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-N,4-diphenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-N,4-diphenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide?
The canonical SMILES for (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-N,4-diphenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide is C[C@]1(O)Cc2[nH][nH]c(=O)c2[C@H](c2ccccc2)[C@H]1C(=O)Nc1ccccc1.
What is the InChIKey of (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-N,4-diphenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide?
The InChIKey is MFCMYLBYJQIUHC-MDKPJZGXSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-21(27)12-15-17(19(25)24-23-15)16(13-8-4-2-5-9-13)18(21)20(26)22-14-10-6-3-7-11-14/h2-11,16,18,27H,12H2,1H3,(H,22,26)(H2,23,24,25)/t16-,18-,21-/m0/s1.
What are the key properties of (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-N,4-diphenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide?
(4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-N,4-diphenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 2.40, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-6-hydroxy-6-methyl-3-oxo-N,4-diphenyl-2,4,5,7-tetrahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 98451867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).