N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxamide

C14H19N3O3S — CID 71993640

IUPACN-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxamide
SMILESO=C(Nc1ccnn1C1CCS(=O)(=O)C1)C1CC=CCC1
InChIInChI=1S/C14H19N3O3S/c18-14(11-4-2-1-3-5-11)16-13-6-8-15-17(13)12-7-9-21(19,20)10-12/h1-2,6,8,11-12H,3-5,7,9-10H2,(H,16,18)
InChIKeyZQHVOAFBBVRICA-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.54
Rot. Bonds3

About N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxamide

N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxamide (PubChem CID 71993640) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxamide
PubChem CID71993640
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxamide
SMILESO=C(Nc1ccnn1C1CCS(=O)(=O)C1)C1CC=CCC1
InChIInChI=1S/C14H19N3O3S/c18-14(11-4-2-1-3-5-11)16-13-6-8-15-17(13)12-7-9-21(19,20)10-12/h1-2,6,8,11-12H,3-5,7,9-10H2,(H,16,18)
InChIKeyZQHVOAFBBVRICA-UHFFFAOYSA-N
XLogP1.54
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-5,5-dimethylhexanamide
CID 71993639
2-cyclopent-2-en-1-yl-N-[3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]acetamide
CID 71929855
N-[3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]cyclohex-3-ene-1-carboxamide
CID 72000720
N-(2-ethylpyrazol-3-yl)cyclohex-3-ene-1-carboxamide
CID 47020062
(1R)-N-(2-propylpyrazol-3-yl)cyclohex-3-ene-1-carboxamide
CID 38995892
(1S)-N-(2-propylpyrazol-3-yl)cyclohex-3-ene-1-carboxamide
CID 38995893
N-(2-cyclopentylpyrazol-3-yl)cyclohex-3-ene-1-carboxamide
CID 45795785
N-[2-(2-methylpropyl)pyrazol-3-yl]cyclohex-3-ene-1-carboxamide
CID 45805438
N-(2-propylpyrazol-3-yl)cyclohex-3-ene-1-carboxamide
CID 45884496
N-(2-cyclohexylpyrazol-3-yl)cyclohex-3-ene-1-carboxamide
CID 47004593
N-(2-cyclohexylpyrazol-3-yl)-2-cyclopent-2-en-1-ylacetamide
CID 47008722
3-cyclopentylsulfonyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 47048221

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxamide (CID 71993640) is N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxamide is O=C(Nc1ccnn1C1CCS(=O)(=O)C1)C1CC=CCC1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxamide?
The InChIKey is ZQHVOAFBBVRICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c18-14(11-4-2-1-3-5-11)16-13-6-8-15-17(13)12-7-9-21(19,20)10-12/h1-2,6,8,11-12H,3-5,7,9-10H2,(H,16,18).
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxamide?
N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxamide has a molecular weight of 309.39 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 71993640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).