(6S)-3-(4-methoxyphenyl)-6-phenyl-1,5,6,7-tetrahydroindazol-4-one

C20H18N2O2 — CID 25421166

IUPAC(6S)-3-(4-methoxyphenyl)-6-phenyl-1,5,6,7-tetrahydroindazol-4-one
SMILESCOc1ccc(-c2n[nH]c3c2C(=O)C[C@@H](c2ccccc2)C3)cc1
InChIInChI=1S/C20H18N2O2/c1-24-16-9-7-14(8-10-16)20-19-17(21-22-20)11-15(12-18(19)23)13-5-3-2-4-6-13/h2-10,15H,11-12H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyDDTROEDDYLTLKB-HNNXBMFYSA-N
MW318.38 g/mol
LogP4.00
Rot. Bonds3

About (6S)-3-(4-methoxyphenyl)-6-phenyl-1,5,6,7-tetrahydroindazol-4-one

(6S)-3-(4-methoxyphenyl)-6-phenyl-1,5,6,7-tetrahydroindazol-4-one (PubChem CID 25421166) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is (6S)-3-(4-methoxyphenyl)-6-phenyl-1,5,6,7-tetrahydroindazol-4-one.

Molecular Properties

Compound Name(6S)-3-(4-methoxyphenyl)-6-phenyl-1,5,6,7-tetrahydroindazol-4-one
PubChem CID25421166
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name(6S)-3-(4-methoxyphenyl)-6-phenyl-1,5,6,7-tetrahydroindazol-4-one
SMILESCOc1ccc(-c2n[nH]c3c2C(=O)C[C@@H](c2ccccc2)C3)cc1
InChIInChI=1S/C20H18N2O2/c1-24-16-9-7-14(8-10-16)20-19-17(21-22-20)11-15(12-18(19)23)13-5-3-2-4-6-13/h2-10,15H,11-12H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyDDTROEDDYLTLKB-HNNXBMFYSA-N
XLogP4.00
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-(4-methoxyphenyl)-6-phenyl-1,5,6,7-tetrahydroindazol-4-one?
The IUPAC name of (6S)-3-(4-methoxyphenyl)-6-phenyl-1,5,6,7-tetrahydroindazol-4-one (CID 25421166) is (6S)-3-(4-methoxyphenyl)-6-phenyl-1,5,6,7-tetrahydroindazol-4-one.
What is the SMILES notation for (6S)-3-(4-methoxyphenyl)-6-phenyl-1,5,6,7-tetrahydroindazol-4-one?
The canonical SMILES for (6S)-3-(4-methoxyphenyl)-6-phenyl-1,5,6,7-tetrahydroindazol-4-one is COc1ccc(-c2n[nH]c3c2C(=O)C[C@@H](c2ccccc2)C3)cc1.
What is the InChIKey of (6S)-3-(4-methoxyphenyl)-6-phenyl-1,5,6,7-tetrahydroindazol-4-one?
The InChIKey is DDTROEDDYLTLKB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-24-16-9-7-14(8-10-16)20-19-17(21-22-20)11-15(12-18(19)23)13-5-3-2-4-6-13/h2-10,15H,11-12H2,1H3,(H,21,22)/t15-/m0/s1.
What are the key properties of (6S)-3-(4-methoxyphenyl)-6-phenyl-1,5,6,7-tetrahydroindazol-4-one?
(6S)-3-(4-methoxyphenyl)-6-phenyl-1,5,6,7-tetrahydroindazol-4-one has a molecular weight of 318.38 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(4-methoxyphenyl)-6-phenyl-1,5,6,7-tetrahydroindazol-4-one is sourced from PubChem (CID 25421166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).