N-(3-methylsulfanylphenyl)-3-oxo-5-(oxolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridine-7-carboxamide

C19H26N4O3S — CID 178188188

IUPACN-(3-methylsulfanylphenyl)-3-oxo-5-(oxolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridine-7-carboxamide
SMILESCSc1cccc(NC(=O)C2CN(CC3CCCO3)CC3C(=O)NNC32)c1
InChIInChI=1S/C19H26N4O3S/c1-27-14-6-2-4-12(8-14)20-18(24)15-10-23(9-13-5-3-7-26-13)11-16-17(15)21-22-19(16)25/h2,4,6,8,13,15-17,21H,3,5,7,9-11H2,1H3,(H,20,24)(H,22,25)
InChIKeyIFCQMWUYDMUIJD-UHFFFAOYSA-N
MW390.51 g/mol
LogP1.08
Rot. Bonds5

About N-(3-methylsulfanylphenyl)-3-oxo-5-(oxolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridine-7-carboxamide

N-(3-methylsulfanylphenyl)-3-oxo-5-(oxolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridine-7-carboxamide (PubChem CID 178188188) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-3-oxo-5-(oxolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridine-7-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-3-oxo-5-(oxolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridine-7-carboxamide
PubChem CID178188188
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC NameN-(3-methylsulfanylphenyl)-3-oxo-5-(oxolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridine-7-carboxamide
SMILESCSc1cccc(NC(=O)C2CN(CC3CCCO3)CC3C(=O)NNC32)c1
InChIInChI=1S/C19H26N4O3S/c1-27-14-6-2-4-12(8-14)20-18(24)15-10-23(9-13-5-3-7-26-13)11-16-17(15)21-22-19(16)25/h2,4,6,8,13,15-17,21H,3,5,7,9-11H2,1H3,(H,20,24)(H,22,25)
InChIKeyIFCQMWUYDMUIJD-UHFFFAOYSA-N
XLogP1.08
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(3-methylsulfanylphenyl)-3-oxo-5-(oxolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridine-7-carboxamide with MolForge

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Related Compounds

N'-(3-methylsulfanylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 41453015
2-(2-methylmorpholin-4-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 17486154
3-oxo-5-(oxolan-2-ylmethyl)-2-phenyl-1,3a,4,6,7,7a-hexahydropyrazolo[4,3-c]pyridine-7-carboxylic acid
CID 178187612
N-(3-methylsulfanylphenyl)-2-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
CID 18197685
1-[(4-chlorophenyl)methyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 43922850
1-N-(3-methylphenyl)-2-N-(oxolan-2-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109133527
N-(3-methylsulfanylphenyl)-1-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 90567947
N-(3-methylsulfanylphenyl)piperidine-2-carboxamide;hydrochloride
CID 119262082
(2S,5R)-5-(aminomethyl)-N-(3-methylsulfanylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782725
N-(3-methylsulfanylphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890122
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-methylsulfanylphenyl)propanamide
CID 2665765
N-[4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 55337800

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-3-oxo-5-(oxolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridine-7-carboxamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-3-oxo-5-(oxolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridine-7-carboxamide (CID 178188188) is N-(3-methylsulfanylphenyl)-3-oxo-5-(oxolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridine-7-carboxamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-3-oxo-5-(oxolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridine-7-carboxamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-3-oxo-5-(oxolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridine-7-carboxamide is CSc1cccc(NC(=O)C2CN(CC3CCCO3)CC3C(=O)NNC32)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-3-oxo-5-(oxolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridine-7-carboxamide?
The InChIKey is IFCQMWUYDMUIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-27-14-6-2-4-12(8-14)20-18(24)15-10-23(9-13-5-3-7-26-13)11-16-17(15)21-22-19(16)25/h2,4,6,8,13,15-17,21H,3,5,7,9-11H2,1H3,(H,20,24)(H,22,25).
What are the key properties of N-(3-methylsulfanylphenyl)-3-oxo-5-(oxolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridine-7-carboxamide?
N-(3-methylsulfanylphenyl)-3-oxo-5-(oxolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridine-7-carboxamide has a molecular weight of 390.51 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-3-oxo-5-(oxolan-2-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridine-7-carboxamide is sourced from PubChem (CID 178188188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).