1-[2-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-2-one

C18H26N4O3S — CID 56703117

IUPAC1-[2-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCN1CC=C(c2cnn(C3CCS(=O)(=O)C3)c2)CC1
InChIInChI=1S/C18H26N4O3S/c23-18-2-1-6-21(18)10-9-20-7-3-15(4-8-20)16-12-19-22(13-16)17-5-11-26(24,25)14-17/h3,12-13,17H,1-2,4-11,14H2
InChIKeyWCOJOWJNQZQJPN-UHFFFAOYSA-N
MW378.50 g/mol
LogP0.95
Rot. Bonds5

About 1-[2-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-2-one

1-[2-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-2-one (PubChem CID 56703117) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-[2-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-2-one
PubChem CID56703117
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Name1-[2-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCN1CC=C(c2cnn(C3CCS(=O)(=O)C3)c2)CC1
InChIInChI=1S/C18H26N4O3S/c23-18-2-1-6-21(18)10-9-20-7-3-15(4-8-20)16-12-19-22(13-16)17-5-11-26(24,25)14-17/h3,12-13,17H,1-2,4-11,14H2
InChIKeyWCOJOWJNQZQJPN-UHFFFAOYSA-N
XLogP0.95
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-2-one (CID 56703117) is 1-[2-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-2-one is O=C1CCCN1CCN1CC=C(c2cnn(C3CCS(=O)(=O)C3)c2)CC1.
What is the InChIKey of 1-[2-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-2-one?
The InChIKey is WCOJOWJNQZQJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S/c23-18-2-1-6-21(18)10-9-20-7-3-15(4-8-20)16-12-19-22(13-16)17-5-11-26(24,25)14-17/h3,12-13,17H,1-2,4-11,14H2.
What are the key properties of 1-[2-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-2-one?
1-[2-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-2-one has a molecular weight of 378.50 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 56703117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).