N-(1,1-dioxothiolan-3-yl)-4-(pyrazol-1-ylmethyl)benzamide

C15H17N3O3S — CID 18137645

IUPACN-(1,1-dioxothiolan-3-yl)-4-(pyrazol-1-ylmethyl)benzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C15H17N3O3S/c19-15(17-14-6-9-22(20,21)11-14)13-4-2-12(3-5-13)10-18-8-1-7-16-18/h1-5,7-8,14H,6,9-11H2,(H,17,19)
InChIKeyQIIKOLFGIOEMKS-UHFFFAOYSA-N
MW319.39 g/mol
LogP0.85
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-4-(pyrazol-1-ylmethyl)benzamide

N-(1,1-dioxothiolan-3-yl)-4-(pyrazol-1-ylmethyl)benzamide (PubChem CID 18137645) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-(pyrazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-(pyrazol-1-ylmethyl)benzamide
PubChem CID18137645
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-(pyrazol-1-ylmethyl)benzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C15H17N3O3S/c19-15(17-14-6-9-22(20,21)11-14)13-4-2-12(3-5-13)10-18-8-1-7-16-18/h1-5,7-8,14H,6,9-11H2,(H,17,19)
InChIKeyQIIKOLFGIOEMKS-UHFFFAOYSA-N
XLogP0.85
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 45148387
N-cyclopentyl-4-(pyrazol-1-ylmethyl)benzamide
CID 18136591
4-(pyrazol-1-ylmethyl)-N-pyrrolidin-3-ylbenzamide
CID 68738531
1-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-4-carboxamide
CID 27710840
N-[(3R)-1-methylpiperidin-3-yl]-4-(pyrazol-1-ylmethyl)benzamide
CID 92608066
N-(4-phenylcyclohexyl)-4-(pyrazol-1-ylmethyl)benzamide
CID 55594865
N-(1,1-dioxothiolan-3-yl)-2-pyrazol-1-ylacetamide
CID 110689965
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020
1-benzyl-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]pyrazole-4-carboxamide
CID 47031666
N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-4-(pyrazol-1-ylmethyl)benzamide
CID 111661620

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(pyrazol-1-ylmethyl)benzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-(pyrazol-1-ylmethyl)benzamide (CID 18137645) is N-(1,1-dioxothiolan-3-yl)-4-(pyrazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-(pyrazol-1-ylmethyl)benzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-(pyrazol-1-ylmethyl)benzamide is O=C(NC1CCS(=O)(=O)C1)c1ccc(Cn2cccn2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-(pyrazol-1-ylmethyl)benzamide?
The InChIKey is QIIKOLFGIOEMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c19-15(17-14-6-9-22(20,21)11-14)13-4-2-12(3-5-13)10-18-8-1-7-16-18/h1-5,7-8,14H,6,9-11H2,(H,17,19).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-(pyrazol-1-ylmethyl)benzamide?
N-(1,1-dioxothiolan-3-yl)-4-(pyrazol-1-ylmethyl)benzamide has a molecular weight of 319.39 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-(pyrazol-1-ylmethyl)benzamide is sourced from PubChem (CID 18137645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).