1-[3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide

C30H33Cl2N5O4S — CID 45482818

IUPAC1-[3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CC(O)CN2CCC(C(N)=O)CC2)C1
InChIInChI=1S/C30H33Cl2N5O4S/c1-42(40,41)36-15-12-28-26(19-36)29(34-37(28)18-25(38)17-35-13-10-21(11-14-35)30(33)39)23-6-9-27(32)22(16-23)5-2-20-3-7-24(31)8-4-20/h3-4,6-9,16,21,25,38H,10-15,17-19H2,1H3,(H2,33,39)
InChIKeyMRWJJSUCSMRICR-UHFFFAOYSA-N
MW630.60 g/mol
LogP3.13
Rot. Bonds7

About 1-[3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide

1-[3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide (PubChem CID 45482818) has the molecular formula C30H33Cl2N5O4S and a molecular weight of 630.60 g/mol. Its IUPAC name is 1-[3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide
PubChem CID45482818
Molecular FormulaC30H33Cl2N5O4S
Molecular Weight630.60 g/mol
Exact Mass629.16
IUPAC Name1-[3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CC(O)CN2CCC(C(N)=O)CC2)C1
InChIInChI=1S/C30H33Cl2N5O4S/c1-42(40,41)36-15-12-28-26(19-36)29(34-37(28)18-25(38)17-35-13-10-21(11-14-35)30(33)39)23-6-9-27(32)22(16-23)5-2-20-3-7-24(31)8-4-20/h3-4,6-9,16,21,25,38H,10-15,17-19H2,1H3,(H2,33,39)
InChIKeyMRWJJSUCSMRICR-UHFFFAOYSA-N
XLogP3.13
TPSA121.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.60
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide (CID 45482818) is 1-[3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CC(O)CN2CCC(C(N)=O)CC2)C1.
What is the InChIKey of 1-[3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide?
The InChIKey is MRWJJSUCSMRICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2N5O4S/c1-42(40,41)36-15-12-28-26(19-36)29(34-37(28)18-25(38)17-35-13-10-21(11-14-35)30(33)39)23-6-9-27(32)22(16-23)5-2-20-3-7-24(31)8-4-20/h3-4,6-9,16,21,25,38H,10-15,17-19H2,1H3,(H2,33,39).
What are the key properties of 1-[3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide?
1-[3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide has a molecular weight of 630.60 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide is sourced from PubChem (CID 45482818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).