1-[4-[chloro(difluoro)methoxy]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one

C17H17ClF2N2O2 — CID 626963

IUPAC1-[4-[chloro(difluoro)methoxy]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccc(OC(F)(F)Cl)cc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H17ClF2N2O2/c1-10-15-13(8-16(2,3)9-14(15)23)22(21-10)11-4-6-12(7-5-11)24-17(18,19)20/h4-7H,8-9H2,1-3H3
InChIKeyUVGGKMOITILRQQ-UHFFFAOYSA-N
MW354.78 g/mol
LogP4.50
Rot. Bonds3

About 1-[4-[chloro(difluoro)methoxy]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one

1-[4-[chloro(difluoro)methoxy]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one (PubChem CID 626963) has the molecular formula C17H17ClF2N2O2 and a molecular weight of 354.78 g/mol. Its IUPAC name is 1-[4-[chloro(difluoro)methoxy]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-[4-[chloro(difluoro)methoxy]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one
PubChem CID626963
Molecular FormulaC17H17ClF2N2O2
Molecular Weight354.78 g/mol
Exact Mass354.09
IUPAC Name1-[4-[chloro(difluoro)methoxy]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccc(OC(F)(F)Cl)cc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H17ClF2N2O2/c1-10-15-13(8-16(2,3)9-14(15)23)22(21-10)11-4-6-12(7-5-11)24-17(18,19)20/h4-7H,8-9H2,1-3H3
InChIKeyUVGGKMOITILRQQ-UHFFFAOYSA-N
XLogP4.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.78
LogP ≤ 54.50
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 1-[4-[chloro(difluoro)methoxy]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 1-[4-[chloro(difluoro)methoxy]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one (CID 626963) is 1-[4-[chloro(difluoro)methoxy]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 1-[4-[chloro(difluoro)methoxy]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 1-[4-[chloro(difluoro)methoxy]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one is Cc1nn(-c2ccc(OC(F)(F)Cl)cc2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 1-[4-[chloro(difluoro)methoxy]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
The InChIKey is UVGGKMOITILRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N2O2/c1-10-15-13(8-16(2,3)9-14(15)23)22(21-10)11-4-6-12(7-5-11)24-17(18,19)20/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-[4-[chloro(difluoro)methoxy]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one?
1-[4-[chloro(difluoro)methoxy]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one has a molecular weight of 354.78 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[chloro(difluoro)methoxy]phenyl]-3,6,6-trimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 626963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).