6-tert-butyl-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one

C22H21Cl2N3O — CID 42617978

IUPAC6-tert-butyl-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
SMILESCC(C)(C)N1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H21Cl2N3O/c1-22(2,3)26-13-12-16-19(21(26)28)25-27(18-7-5-4-6-17(18)24)20(16)14-8-10-15(23)11-9-14/h4-11H,12-13H2,1-3H3
InChIKeyVFIZIOKGQULDPV-UHFFFAOYSA-N
MW414.34 g/mol
LogP5.64
Rot. Bonds2

About 6-tert-butyl-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one

6-tert-butyl-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one (PubChem CID 42617978) has the molecular formula C22H21Cl2N3O and a molecular weight of 414.34 g/mol. Its IUPAC name is 6-tert-butyl-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one.

Molecular Properties

Compound Name6-tert-butyl-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
PubChem CID42617978
Molecular FormulaC22H21Cl2N3O
Molecular Weight414.34 g/mol
Exact Mass413.11
IUPAC Name6-tert-butyl-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
SMILESCC(C)(C)N1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H21Cl2N3O/c1-22(2,3)26-13-12-16-19(21(26)28)25-27(18-7-5-4-6-17(18)24)20(16)14-8-10-15(23)11-9-14/h4-11H,12-13H2,1-3H3
InChIKeyVFIZIOKGQULDPV-UHFFFAOYSA-N
XLogP5.64
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.34
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one?
The IUPAC name of 6-tert-butyl-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one (CID 42617978) is 6-tert-butyl-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one.
What is the SMILES notation for 6-tert-butyl-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one?
The canonical SMILES for 6-tert-butyl-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one is CC(C)(C)N1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 6-tert-butyl-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one?
The InChIKey is VFIZIOKGQULDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O/c1-22(2,3)26-13-12-16-19(21(26)28)25-27(18-7-5-4-6-17(18)24)20(16)14-8-10-15(23)11-9-14/h4-11H,12-13H2,1-3H3.
What are the key properties of 6-tert-butyl-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one?
6-tert-butyl-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one has a molecular weight of 414.34 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one is sourced from PubChem (CID 42617978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).