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

C16H24N4O3S — CID 56714448

IUPAC4-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]butanamide
SMILESNC(=O)CCCN1CC=C(c2cnn(C3CCS(=O)(=O)C3)c2)CC1
InChIInChI=1S/C16H24N4O3S/c17-16(21)2-1-6-19-7-3-13(4-8-19)14-10-18-20(11-14)15-5-9-24(22,23)12-15/h3,10-11,15H,1-2,4-9,12H2,(H2,17,21)
InChIKeyACJGCXNKOHNARB-UHFFFAOYSA-N
MW352.46 g/mol
LogP0.60
Rot. Bonds6

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

4-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]butanamide (PubChem CID 56714448) has the molecular formula C16H24N4O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is 4-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]butanamide.

Molecular Properties

Compound Name4-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]butanamide
PubChem CID56714448
Molecular FormulaC16H24N4O3S
Molecular Weight352.46 g/mol
Exact Mass352.16
IUPAC Name4-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]butanamide
SMILESNC(=O)CCCN1CC=C(c2cnn(C3CCS(=O)(=O)C3)c2)CC1
InChIInChI=1S/C16H24N4O3S/c17-16(21)2-1-6-19-7-3-13(4-8-19)14-10-18-20(11-14)15-5-9-24(22,23)12-15/h3,10-11,15H,1-2,4-9,12H2,(H2,17,21)
InChIKeyACJGCXNKOHNARB-UHFFFAOYSA-N
XLogP0.60
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]butanamide?
The IUPAC name of 4-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]butanamide (CID 56714448) is 4-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]butanamide.
What is the SMILES notation for 4-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]butanamide?
The canonical SMILES for 4-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]butanamide is NC(=O)CCCN1CC=C(c2cnn(C3CCS(=O)(=O)C3)c2)CC1.
What is the InChIKey of 4-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]butanamide?
The InChIKey is ACJGCXNKOHNARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3S/c17-16(21)2-1-6-19-7-3-13(4-8-19)14-10-18-20(11-14)15-5-9-24(22,23)12-15/h3,10-11,15H,1-2,4-9,12H2,(H2,17,21).
What are the key properties of 4-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]butanamide?
4-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]butanamide has a molecular weight of 352.46 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]butanamide is sourced from PubChem (CID 56714448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).