3-(3,4-dichlorophenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one

C21H18Cl2N2O2 — CID 57393342

IUPAC3-(3,4-dichlorophenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCC1(C)CC(=O)c2c(nn(-c3ccc(O)cc3)c2-c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C21H18Cl2N2O2/c1-21(2)10-17-19(18(27)11-21)20(12-3-8-15(22)16(23)9-12)25(24-17)13-4-6-14(26)7-5-13/h3-9,26H,10-11H2,1-2H3
InChIKeyOTPCBZYHHUHVRQ-UHFFFAOYSA-N
MW401.29 g/mol
LogP5.71
Rot. Bonds2

About 3-(3,4-dichlorophenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one

3-(3,4-dichlorophenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one (PubChem CID 57393342) has the molecular formula C21H18Cl2N2O2 and a molecular weight of 401.29 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
PubChem CID57393342
Molecular FormulaC21H18Cl2N2O2
Molecular Weight401.29 g/mol
Exact Mass400.07
IUPAC Name3-(3,4-dichlorophenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCC1(C)CC(=O)c2c(nn(-c3ccc(O)cc3)c2-c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C21H18Cl2N2O2/c1-21(2)10-17-19(18(27)11-21)20(12-3-8-15(22)16(23)9-12)25(24-17)13-4-6-14(26)7-5-13/h3-9,26H,10-11H2,1-2H3
InChIKeyOTPCBZYHHUHVRQ-UHFFFAOYSA-N
XLogP5.71
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.29
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one (CID 57393342) is 3-(3,4-dichlorophenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one is CC1(C)CC(=O)c2c(nn(-c3ccc(O)cc3)c2-c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The InChIKey is OTPCBZYHHUHVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O2/c1-21(2)10-17-19(18(27)11-21)20(12-3-8-15(22)16(23)9-12)25(24-17)13-4-6-14(26)7-5-13/h3-9,26H,10-11H2,1-2H3.
What are the key properties of 3-(3,4-dichlorophenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
3-(3,4-dichlorophenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one has a molecular weight of 401.29 g/mol, XLogP of 5.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 57393342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).