3-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one

C15H15BrN2O — CID 5207563

IUPAC3-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)c2c(-c3ccc(Br)cc3)n[nH]c2C1
InChIInChI=1S/C15H15BrN2O/c1-15(2)7-11-13(12(19)8-15)14(18-17-11)9-3-5-10(16)6-4-9/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKeyNONORPDTSIKSSO-UHFFFAOYSA-N
MW319.20 g/mol
LogP3.99
Rot. Bonds1

About 3-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one

3-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one (PubChem CID 5207563) has the molecular formula C15H15BrN2O and a molecular weight of 319.20 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one
PubChem CID5207563
Molecular FormulaC15H15BrN2O
Molecular Weight319.20 g/mol
Exact Mass318.04
IUPAC Name3-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)c2c(-c3ccc(Br)cc3)n[nH]c2C1
InChIInChI=1S/C15H15BrN2O/c1-15(2)7-11-13(12(19)8-15)14(18-17-11)9-3-5-10(16)6-4-9/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKeyNONORPDTSIKSSO-UHFFFAOYSA-N
XLogP3.99
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one?
The IUPAC name of 3-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one (CID 5207563) is 3-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one?
The canonical SMILES for 3-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one is CC1(C)CC(=O)c2c(-c3ccc(Br)cc3)n[nH]c2C1.
What is the InChIKey of 3-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one?
The InChIKey is NONORPDTSIKSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O/c1-15(2)7-11-13(12(19)8-15)14(18-17-11)9-3-5-10(16)6-4-9/h3-6H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one?
3-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one has a molecular weight of 319.20 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one is sourced from PubChem (CID 5207563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).