3-bromo-N-ethyl-N-[(2-hydroxy-2,3-dimethylcyclopentyl)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide

C19H27BrN4O2S — CID 166880525

IUPAC3-bromo-N-ethyl-N-[(2-hydroxy-2,3-dimethylcyclopentyl)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide
SMILESCCN(CC1CCC(C)C1(C)O)C(=O)c1cc2c(cn1)c(Br)nn2CSC
InChIInChI=1S/C19H27BrN4O2S/c1-5-23(10-13-7-6-12(2)19(13,3)26)18(25)15-8-16-14(9-21-15)17(20)22-24(16)11-27-4/h8-9,12-13,26H,5-7,10-11H2,1-4H3
InChIKeyIRPGCOGYQIECOY-UHFFFAOYSA-N
MW455.42 g/mol
LogP3.77
Rot. Bonds6

About 3-bromo-N-ethyl-N-[(2-hydroxy-2,3-dimethylcyclopentyl)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide

3-bromo-N-ethyl-N-[(2-hydroxy-2,3-dimethylcyclopentyl)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide (PubChem CID 166880525) has the molecular formula C19H27BrN4O2S and a molecular weight of 455.42 g/mol. Its IUPAC name is 3-bromo-N-ethyl-N-[(2-hydroxy-2,3-dimethylcyclopentyl)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-bromo-N-ethyl-N-[(2-hydroxy-2,3-dimethylcyclopentyl)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide
PubChem CID166880525
Molecular FormulaC19H27BrN4O2S
Molecular Weight455.42 g/mol
Exact Mass454.10
IUPAC Name3-bromo-N-ethyl-N-[(2-hydroxy-2,3-dimethylcyclopentyl)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide
SMILESCCN(CC1CCC(C)C1(C)O)C(=O)c1cc2c(cn1)c(Br)nn2CSC
InChIInChI=1S/C19H27BrN4O2S/c1-5-23(10-13-7-6-12(2)19(13,3)26)18(25)15-8-16-14(9-21-15)17(20)22-24(16)11-27-4/h8-9,12-13,26H,5-7,10-11H2,1-4H3
InChIKeyIRPGCOGYQIECOY-UHFFFAOYSA-N
XLogP3.77
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-ethyl-N-[(2-hydroxy-2,3-dimethylcyclopentyl)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide?
The IUPAC name of 3-bromo-N-ethyl-N-[(2-hydroxy-2,3-dimethylcyclopentyl)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide (CID 166880525) is 3-bromo-N-ethyl-N-[(2-hydroxy-2,3-dimethylcyclopentyl)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide.
What is the SMILES notation for 3-bromo-N-ethyl-N-[(2-hydroxy-2,3-dimethylcyclopentyl)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide?
The canonical SMILES for 3-bromo-N-ethyl-N-[(2-hydroxy-2,3-dimethylcyclopentyl)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide is CCN(CC1CCC(C)C1(C)O)C(=O)c1cc2c(cn1)c(Br)nn2CSC.
What is the InChIKey of 3-bromo-N-ethyl-N-[(2-hydroxy-2,3-dimethylcyclopentyl)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide?
The InChIKey is IRPGCOGYQIECOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN4O2S/c1-5-23(10-13-7-6-12(2)19(13,3)26)18(25)15-8-16-14(9-21-15)17(20)22-24(16)11-27-4/h8-9,12-13,26H,5-7,10-11H2,1-4H3.
What are the key properties of 3-bromo-N-ethyl-N-[(2-hydroxy-2,3-dimethylcyclopentyl)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide?
3-bromo-N-ethyl-N-[(2-hydroxy-2,3-dimethylcyclopentyl)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide has a molecular weight of 455.42 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-ethyl-N-[(2-hydroxy-2,3-dimethylcyclopentyl)methyl]-1-(methylsulfanylmethyl)pyrazolo[4,3-c]pyridine-6-carboxamide is sourced from PubChem (CID 166880525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).