2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;hydrochloride

C21H20Cl3F2N3 — CID 44591631

IUPAC2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;hydrochloride
SMILESCC(F)(F)CN1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1.Cl
InChIInChI=1S/C21H19Cl2F2N3.ClH/c1-21(24,25)13-27-11-10-16-18(12-27)26-28(19-5-3-2-4-17(19)23)20(16)14-6-8-15(22)9-7-14;/h2-9H,10-13H2,1H3;1H
InChIKeyMGCZJUCCELATGK-UHFFFAOYSA-N
MW458.77 g/mol
LogP6.28
Rot. Bonds4

About 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;hydrochloride

2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;hydrochloride (PubChem CID 44591631) has the molecular formula C21H20Cl3F2N3 and a molecular weight of 458.77 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;hydrochloride.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;hydrochloride
PubChem CID44591631
Molecular FormulaC21H20Cl3F2N3
Molecular Weight458.77 g/mol
Exact Mass457.07
IUPAC Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;hydrochloride
SMILESCC(F)(F)CN1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1.Cl
InChIInChI=1S/C21H19Cl2F2N3.ClH/c1-21(24,25)13-27-11-10-16-18(12-27)26-28(19-5-3-2-4-17(19)23)20(16)14-6-8-15(22)9-7-14;/h2-9H,10-13H2,1H3;1H
InChIKeyMGCZJUCCELATGK-UHFFFAOYSA-N
XLogP6.28
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;hydrochloride?
The IUPAC name of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;hydrochloride (CID 44591631) is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;hydrochloride.
What is the SMILES notation for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;hydrochloride?
The canonical SMILES for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;hydrochloride is CC(F)(F)CN1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1.Cl.
What is the InChIKey of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;hydrochloride?
The InChIKey is MGCZJUCCELATGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F2N3.ClH/c1-21(24,25)13-27-11-10-16-18(12-27)26-28(19-5-3-2-4-17(19)23)20(16)14-6-8-15(22)9-7-14;/h2-9H,10-13H2,1H3;1H.
What are the key properties of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;hydrochloride?
2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;hydrochloride has a molecular weight of 458.77 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2-difluoropropyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;hydrochloride is sourced from PubChem (CID 44591631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).