7-bromo-1-(5-chloro-2-pyridinyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one

C15H15BrClN3O — CID 44825761

IUPAC7-bromo-1-(5-chloro-2-pyridinyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccc(Cl)cn2)c2c1C(=O)CC(C)(C)C2Br
InChIInChI=1S/C15H15BrClN3O/c1-8-12-10(21)6-15(2,3)14(16)13(12)20(19-8)11-5-4-9(17)7-18-11/h4-5,7,14H,6H2,1-3H3
InChIKeySVOCNFNSBLZTCH-UHFFFAOYSA-N
MW368.66 g/mol
LogP4.28
Rot. Bonds1

About 7-bromo-1-(5-chloro-2-pyridinyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one

7-bromo-1-(5-chloro-2-pyridinyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one (PubChem CID 44825761) has the molecular formula C15H15BrClN3O and a molecular weight of 368.66 g/mol. Its IUPAC name is 7-bromo-1-(5-chloro-2-pyridinyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name7-bromo-1-(5-chloro-2-pyridinyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
PubChem CID44825761
Molecular FormulaC15H15BrClN3O
Molecular Weight368.66 g/mol
Exact Mass367.01
IUPAC Name7-bromo-1-(5-chloro-2-pyridinyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccc(Cl)cn2)c2c1C(=O)CC(C)(C)C2Br
InChIInChI=1S/C15H15BrClN3O/c1-8-12-10(21)6-15(2,3)14(16)13(12)20(19-8)11-5-4-9(17)7-18-11/h4-5,7,14H,6H2,1-3H3
InChIKeySVOCNFNSBLZTCH-UHFFFAOYSA-N
XLogP4.28
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.66
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(5-chloro-2-pyridinyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 7-bromo-1-(5-chloro-2-pyridinyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one (CID 44825761) is 7-bromo-1-(5-chloro-2-pyridinyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 7-bromo-1-(5-chloro-2-pyridinyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 7-bromo-1-(5-chloro-2-pyridinyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one is Cc1nn(-c2ccc(Cl)cn2)c2c1C(=O)CC(C)(C)C2Br.
What is the InChIKey of 7-bromo-1-(5-chloro-2-pyridinyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The InChIKey is SVOCNFNSBLZTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN3O/c1-8-12-10(21)6-15(2,3)14(16)13(12)20(19-8)11-5-4-9(17)7-18-11/h4-5,7,14H,6H2,1-3H3.
What are the key properties of 7-bromo-1-(5-chloro-2-pyridinyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
7-bromo-1-(5-chloro-2-pyridinyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one has a molecular weight of 368.66 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(5-chloro-2-pyridinyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 44825761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).