1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone

C43H44Cl2N6O2 — CID 59780647

IUPAC1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C43H44Cl2N6O2/c44-37-16-12-34(13-17-37)29-46-28-33-9-7-32(8-10-33)11-14-35-27-36(15-18-40(35)45)43-39-30-50(42(53)31-52)22-19-41(39)51(47-43)21-4-20-48-23-25-49(26-24-48)38-5-2-1-3-6-38/h1-3,5-10,12-13,15-18,27,46,52H,4,19-26,28-31H2
InChIKeyOFIQBUZOIINEJZ-UHFFFAOYSA-N
MW747.77 g/mol
LogP6.64
Rot. Bonds11

About 1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone

1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone (PubChem CID 59780647) has the molecular formula C43H44Cl2N6O2 and a molecular weight of 747.77 g/mol. Its IUPAC name is 1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone
PubChem CID59780647
Molecular FormulaC43H44Cl2N6O2
Molecular Weight747.77 g/mol
Exact Mass746.29
IUPAC Name1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C43H44Cl2N6O2/c44-37-16-12-34(13-17-37)29-46-28-33-9-7-32(8-10-33)11-14-35-27-36(15-18-40(35)45)43-39-30-50(42(53)31-52)22-19-41(39)51(47-43)21-4-20-48-23-25-49(26-24-48)38-5-2-1-3-6-38/h1-3,5-10,12-13,15-18,27,46,52H,4,19-26,28-31H2
InChIKeyOFIQBUZOIINEJZ-UHFFFAOYSA-N
XLogP6.64
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.77
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone?
The IUPAC name of 1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone (CID 59780647) is 1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone is O=C(CO)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCN(c3ccccc3)CC2)C1.
What is the InChIKey of 1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone?
The InChIKey is OFIQBUZOIINEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44Cl2N6O2/c44-37-16-12-34(13-17-37)29-46-28-33-9-7-32(8-10-33)11-14-35-27-36(15-18-40(35)45)43-39-30-50(42(53)31-52)22-19-41(39)51(47-43)21-4-20-48-23-25-49(26-24-48)38-5-2-1-3-6-38/h1-3,5-10,12-13,15-18,27,46,52H,4,19-26,28-31H2.
What are the key properties of 1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone?
1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone has a molecular weight of 747.77 g/mol, XLogP of 6.64, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone is sourced from PubChem (CID 59780647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).