2-methyl-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl)-3,3-diphenylpropan-1-one

C33H36N2O — CID 56688702

IUPAC2-methyl-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl)-3,3-diphenylpropan-1-one
SMILESCC1CCC(C(C)C)c2nn(C(=O)C(C)C(c3ccccc3)c3ccccc3)c(-c3ccccc3)c21
InChIInChI=1S/C33H36N2O/c1-22(2)28-21-20-23(3)29-31(28)34-35(32(29)27-18-12-7-13-19-27)33(36)24(4)30(25-14-8-5-9-15-25)26-16-10-6-11-17-26/h5-19,22-24,28,30H,20-21H2,1-4H3
InChIKeyMIFQCDWSFKLYAR-UHFFFAOYSA-N
MW476.66 g/mol
LogP8.30
Rot. Bonds6

About 2-methyl-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl)-3,3-diphenylpropan-1-one

2-methyl-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl)-3,3-diphenylpropan-1-one (PubChem CID 56688702) has the molecular formula C33H36N2O and a molecular weight of 476.66 g/mol. Its IUPAC name is 2-methyl-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl)-3,3-diphenylpropan-1-one.

Molecular Properties

Compound Name2-methyl-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl)-3,3-diphenylpropan-1-one
PubChem CID56688702
Molecular FormulaC33H36N2O
Molecular Weight476.66 g/mol
Exact Mass476.28
IUPAC Name2-methyl-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl)-3,3-diphenylpropan-1-one
SMILESCC1CCC(C(C)C)c2nn(C(=O)C(C)C(c3ccccc3)c3ccccc3)c(-c3ccccc3)c21
InChIInChI=1S/C33H36N2O/c1-22(2)28-21-20-23(3)29-31(28)34-35(32(29)27-18-12-7-13-19-27)33(36)24(4)30(25-14-8-5-9-15-25)26-16-10-6-11-17-26/h5-19,22-24,28,30H,20-21H2,1-4H3
InChIKeyMIFQCDWSFKLYAR-UHFFFAOYSA-N
XLogP8.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl)-3,3-diphenylpropan-1-one?
The IUPAC name of 2-methyl-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl)-3,3-diphenylpropan-1-one (CID 56688702) is 2-methyl-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl)-3,3-diphenylpropan-1-one.
What is the SMILES notation for 2-methyl-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl)-3,3-diphenylpropan-1-one?
The canonical SMILES for 2-methyl-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl)-3,3-diphenylpropan-1-one is CC1CCC(C(C)C)c2nn(C(=O)C(C)C(c3ccccc3)c3ccccc3)c(-c3ccccc3)c21.
What is the InChIKey of 2-methyl-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl)-3,3-diphenylpropan-1-one?
The InChIKey is MIFQCDWSFKLYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O/c1-22(2)28-21-20-23(3)29-31(28)34-35(32(29)27-18-12-7-13-19-27)33(36)24(4)30(25-14-8-5-9-15-25)26-16-10-6-11-17-26/h5-19,22-24,28,30H,20-21H2,1-4H3.
What are the key properties of 2-methyl-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl)-3,3-diphenylpropan-1-one?
2-methyl-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl)-3,3-diphenylpropan-1-one has a molecular weight of 476.66 g/mol, XLogP of 8.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methyl-3-phenyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl)-3,3-diphenylpropan-1-one is sourced from PubChem (CID 56688702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).