3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one

C31H28N4O2 — CID 156597819

IUPAC3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2-c2c3c(nn2-c2ccccc2)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C31H28N4O2/c1-31(2)18-26-28(27(36)19-31)30(35(32-26)23-12-8-5-9-13-23)25-20-34(22-10-6-4-7-11-22)33-29(25)21-14-16-24(37-3)17-15-21/h4-17,20H,18-19H2,1-3H3
InChIKeyZCSGXERLCHTUDG-UHFFFAOYSA-N
MW488.59 g/mol
LogP6.56
Rot. Bonds5

About 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one

3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one (PubChem CID 156597819) has the molecular formula C31H28N4O2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one
PubChem CID156597819
Molecular FormulaC31H28N4O2
Molecular Weight488.59 g/mol
Exact Mass488.22
IUPAC Name3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2-c2c3c(nn2-c2ccccc2)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C31H28N4O2/c1-31(2)18-26-28(27(36)19-31)30(35(32-26)23-12-8-5-9-13-23)25-20-34(22-10-6-4-7-11-22)33-29(25)21-14-16-24(37-3)17-15-21/h4-17,20H,18-19H2,1-3H3
InChIKeyZCSGXERLCHTUDG-UHFFFAOYSA-N
XLogP6.56
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one?
The IUPAC name of 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one (CID 156597819) is 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one is COc1ccc(-c2nn(-c3ccccc3)cc2-c2c3c(nn2-c2ccccc2)CC(C)(C)CC3=O)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one?
The InChIKey is ZCSGXERLCHTUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O2/c1-31(2)18-26-28(27(36)19-31)30(35(32-26)23-12-8-5-9-13-23)25-20-34(22-10-6-4-7-11-22)33-29(25)21-14-16-24(37-3)17-15-21/h4-17,20H,18-19H2,1-3H3.
What are the key properties of 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one?
3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one has a molecular weight of 488.59 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6,6-dimethyl-2-phenyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 156597819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).