N-[1-(oxan-2-yl)-3-(2-pyridin-2-ylsulfanylethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide

C22H24N6O3S — CID 68986941

IUPACN-[1-(oxan-2-yl)-3-(2-pyridin-2-ylsulfanylethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide
SMILESO=C(Nc1cn(C2CCCCO2)nc1C(=O)NCCSc1ccccn1)c1ccccn1
InChIInChI=1S/C22H24N6O3S/c29-21(16-7-1-4-10-23-16)26-17-15-28(19-9-3-6-13-31-19)27-20(17)22(30)25-12-14-32-18-8-2-5-11-24-18/h1-2,4-5,7-8,10-11,15,19H,3,6,9,12-14H2,(H,25,30)(H,26,29)
InChIKeyOPDARFVDWDGCFC-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.15
Rot. Bonds8

About N-[1-(oxan-2-yl)-3-(2-pyridin-2-ylsulfanylethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide

N-[1-(oxan-2-yl)-3-(2-pyridin-2-ylsulfanylethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide (PubChem CID 68986941) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-[1-(oxan-2-yl)-3-(2-pyridin-2-ylsulfanylethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(oxan-2-yl)-3-(2-pyridin-2-ylsulfanylethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide
PubChem CID68986941
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC NameN-[1-(oxan-2-yl)-3-(2-pyridin-2-ylsulfanylethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide
SMILESO=C(Nc1cn(C2CCCCO2)nc1C(=O)NCCSc1ccccn1)c1ccccn1
InChIInChI=1S/C22H24N6O3S/c29-21(16-7-1-4-10-23-16)26-17-15-28(19-9-3-6-13-31-19)27-20(17)22(30)25-12-14-32-18-8-2-5-11-24-18/h1-2,4-5,7-8,10-11,15,19H,3,6,9,12-14H2,(H,25,30)(H,26,29)
InChIKeyOPDARFVDWDGCFC-UHFFFAOYSA-N
XLogP3.15
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[1-(oxan-2-yl)-3-(2-pyridin-2-ylsulfanylethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide?
The IUPAC name of N-[1-(oxan-2-yl)-3-(2-pyridin-2-ylsulfanylethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide (CID 68986941) is N-[1-(oxan-2-yl)-3-(2-pyridin-2-ylsulfanylethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-(oxan-2-yl)-3-(2-pyridin-2-ylsulfanylethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-(oxan-2-yl)-3-(2-pyridin-2-ylsulfanylethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide is O=C(Nc1cn(C2CCCCO2)nc1C(=O)NCCSc1ccccn1)c1ccccn1.
What is the InChIKey of N-[1-(oxan-2-yl)-3-(2-pyridin-2-ylsulfanylethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide?
The InChIKey is OPDARFVDWDGCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c29-21(16-7-1-4-10-23-16)26-17-15-28(19-9-3-6-13-31-19)27-20(17)22(30)25-12-14-32-18-8-2-5-11-24-18/h1-2,4-5,7-8,10-11,15,19H,3,6,9,12-14H2,(H,25,30)(H,26,29).
What are the key properties of N-[1-(oxan-2-yl)-3-(2-pyridin-2-ylsulfanylethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide?
N-[1-(oxan-2-yl)-3-(2-pyridin-2-ylsulfanylethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(oxan-2-yl)-3-(2-pyridin-2-ylsulfanylethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 68986941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).