1-[3-(4-chlorophenyl)-1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C29H36ClN5O2 — CID 10208282

IUPAC1-[3-(4-chlorophenyl)-1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCOc1ccccc1N1CCN(CCCCn2nc(-c3ccc(Cl)cc3)c3c2CCN(C(C)=O)C3)CC1
InChIInChI=1S/C29H36ClN5O2/c1-22(36)34-16-13-26-25(21-34)29(23-9-11-24(30)12-10-23)31-35(26)15-6-5-14-32-17-19-33(20-18-32)27-7-3-4-8-28(27)37-2/h3-4,7-12H,5-6,13-21H2,1-2H3
InChIKeyAOMPLZSTGKLXGE-UHFFFAOYSA-N
MW522.09 g/mol
LogP4.72
Rot. Bonds8

About 1-[3-(4-chlorophenyl)-1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-(4-chlorophenyl)-1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 10208282) has the molecular formula C29H36ClN5O2 and a molecular weight of 522.09 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID10208282
Molecular FormulaC29H36ClN5O2
Molecular Weight522.09 g/mol
Exact Mass521.26
IUPAC Name1-[3-(4-chlorophenyl)-1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCOc1ccccc1N1CCN(CCCCn2nc(-c3ccc(Cl)cc3)c3c2CCN(C(C)=O)C3)CC1
InChIInChI=1S/C29H36ClN5O2/c1-22(36)34-16-13-26-25(21-34)29(23-9-11-24(30)12-10-23)31-35(26)15-6-5-14-32-17-19-33(20-18-32)27-7-3-4-8-28(27)37-2/h3-4,7-12H,5-6,13-21H2,1-2H3
InChIKeyAOMPLZSTGKLXGE-UHFFFAOYSA-N
XLogP4.72
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.09
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 10208282) is 1-[3-(4-chlorophenyl)-1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is COc1ccccc1N1CCN(CCCCn2nc(-c3ccc(Cl)cc3)c3c2CCN(C(C)=O)C3)CC1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is AOMPLZSTGKLXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O2/c1-22(36)34-16-13-26-25(21-34)29(23-9-11-24(30)12-10-23)31-35(26)15-6-5-14-32-17-19-33(20-18-32)27-7-3-4-8-28(27)37-2/h3-4,7-12H,5-6,13-21H2,1-2H3.
What are the key properties of 1-[3-(4-chlorophenyl)-1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-(4-chlorophenyl)-1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 522.09 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-1-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 10208282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).