2-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one

C30H25BrN4O — CID 156597568

IUPAC2-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCC1(C)CC(=O)c2c(nn(-c3ccc(Br)cc3)c2-c2cn(-c3ccccc3)nc2-c2ccccc2)C1
InChIInChI=1S/C30H25BrN4O/c1-30(2)17-25-27(26(36)18-30)29(35(32-25)23-15-13-21(31)14-16-23)24-19-34(22-11-7-4-8-12-22)33-28(24)20-9-5-3-6-10-20/h3-16,19H,17-18H2,1-2H3
InChIKeyWGHIHRACRYAUBJ-UHFFFAOYSA-N
MW537.46 g/mol
LogP7.31
Rot. Bonds4

About 2-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one

2-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one (PubChem CID 156597568) has the molecular formula C30H25BrN4O and a molecular weight of 537.46 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one
PubChem CID156597568
Molecular FormulaC30H25BrN4O
Molecular Weight537.46 g/mol
Exact Mass536.12
IUPAC Name2-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCC1(C)CC(=O)c2c(nn(-c3ccc(Br)cc3)c2-c2cn(-c3ccccc3)nc2-c2ccccc2)C1
InChIInChI=1S/C30H25BrN4O/c1-30(2)17-25-27(26(36)18-30)29(35(32-25)23-15-13-21(31)14-16-23)24-19-34(22-11-7-4-8-12-22)33-28(24)20-9-5-3-6-10-20/h3-16,19H,17-18H2,1-2H3
InChIKeyWGHIHRACRYAUBJ-UHFFFAOYSA-N
XLogP7.31
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.46
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 2-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one (CID 156597568) is 2-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 2-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 2-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one is CC1(C)CC(=O)c2c(nn(-c3ccc(Br)cc3)c2-c2cn(-c3ccccc3)nc2-c2ccccc2)C1.
What is the InChIKey of 2-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
The InChIKey is WGHIHRACRYAUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrN4O/c1-30(2)17-25-27(26(36)18-30)29(35(32-25)23-15-13-21(31)14-16-23)24-19-34(22-11-7-4-8-12-22)33-28(24)20-9-5-3-6-10-20/h3-16,19H,17-18H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one?
2-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one has a molecular weight of 537.46 g/mol, XLogP of 7.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-6,6-dimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 156597568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).