2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone

C16H26N4O3S — CID 45238102

IUPAC2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone
SMILESCC(C)c1n[nH]c2c1CN(C(=O)CN(C)C1CCS(=O)(=O)C1)CC2
InChIInChI=1S/C16H26N4O3S/c1-11(2)16-13-8-20(6-4-14(13)17-18-16)15(21)9-19(3)12-5-7-24(22,23)10-12/h11-12H,4-10H2,1-3H3,(H,17,18)
InChIKeyGNECRUSYTGOSLC-UHFFFAOYSA-N
MW354.48 g/mol
LogP0.54
Rot. Bonds4

About 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone

2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone (PubChem CID 45238102) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone
PubChem CID45238102
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone
SMILESCC(C)c1n[nH]c2c1CN(C(=O)CN(C)C1CCS(=O)(=O)C1)CC2
InChIInChI=1S/C16H26N4O3S/c1-11(2)16-13-8-20(6-4-14(13)17-18-16)15(21)9-19(3)12-5-7-24(22,23)10-12/h11-12H,4-10H2,1-3H3,(H,17,18)
InChIKeyGNECRUSYTGOSLC-UHFFFAOYSA-N
XLogP0.54
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone (CID 45238102) is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone is CC(C)c1n[nH]c2c1CN(C(=O)CN(C)C1CCS(=O)(=O)C1)CC2.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone?
The InChIKey is GNECRUSYTGOSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-11(2)16-13-8-20(6-4-14(13)17-18-16)15(21)9-19(3)12-5-7-24(22,23)10-12/h11-12H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone?
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone has a molecular weight of 354.48 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 45238102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).