3-[3-[(1,1-dioxothiolan-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanamide

C14H22N4O3S — CID 82588312

IUPAC3-[3-[(1,1-dioxothiolan-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanamide
SMILESNC(=O)CCn1nc(CC2CCS(=O)(=O)C2)c2c1CCNC2
InChIInChI=1S/C14H22N4O3S/c15-14(19)2-5-18-13-1-4-16-8-11(13)12(17-18)7-10-3-6-22(20,21)9-10/h10,16H,1-9H2,(H2,15,19)
InChIKeyUWCZYYHJAOCTON-UHFFFAOYSA-N
MW326.42 g/mol
LogP-0.62
Rot. Bonds5

About 3-[3-[(1,1-dioxothiolan-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanamide

3-[3-[(1,1-dioxothiolan-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanamide (PubChem CID 82588312) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-[3-[(1,1-dioxothiolan-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanamide.

Molecular Properties

Compound Name3-[3-[(1,1-dioxothiolan-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanamide
PubChem CID82588312
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name3-[3-[(1,1-dioxothiolan-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanamide
SMILESNC(=O)CCn1nc(CC2CCS(=O)(=O)C2)c2c1CCNC2
InChIInChI=1S/C14H22N4O3S/c15-14(19)2-5-18-13-1-4-16-8-11(13)12(17-18)7-10-3-6-22(20,21)9-10/h10,16H,1-9H2,(H2,15,19)
InChIKeyUWCZYYHJAOCTON-UHFFFAOYSA-N
XLogP-0.62
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1,1-dioxothiolan-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanamide?
The IUPAC name of 3-[3-[(1,1-dioxothiolan-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanamide (CID 82588312) is 3-[3-[(1,1-dioxothiolan-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanamide.
What is the SMILES notation for 3-[3-[(1,1-dioxothiolan-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanamide?
The canonical SMILES for 3-[3-[(1,1-dioxothiolan-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanamide is NC(=O)CCn1nc(CC2CCS(=O)(=O)C2)c2c1CCNC2.
What is the InChIKey of 3-[3-[(1,1-dioxothiolan-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanamide?
The InChIKey is UWCZYYHJAOCTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S/c15-14(19)2-5-18-13-1-4-16-8-11(13)12(17-18)7-10-3-6-22(20,21)9-10/h10,16H,1-9H2,(H2,15,19).
What are the key properties of 3-[3-[(1,1-dioxothiolan-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanamide?
3-[3-[(1,1-dioxothiolan-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanamide has a molecular weight of 326.42 g/mol, XLogP of -0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1,1-dioxothiolan-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanamide is sourced from PubChem (CID 82588312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).