N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide

C11H13N3O3S — CID 54877405

IUPACN-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide
SMILESC#CCN(C(=O)c1cn[nH]c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H13N3O3S/c1-2-4-14(10-3-5-18(16,17)8-10)11(15)9-6-12-13-7-9/h1,6-7,10H,3-5,8H2,(H,12,13)
InChIKeyDUIAFQNLUDRLMZ-UHFFFAOYSA-N
MW267.31 g/mol
LogP-0.33
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide (PubChem CID 54877405) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide
PubChem CID54877405
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide
SMILESC#CCN(C(=O)c1cn[nH]c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H13N3O3S/c1-2-4-14(10-3-5-18(16,17)8-10)11(15)9-6-12-13-7-9/h1,6-7,10H,3-5,8H2,(H,12,13)
InChIKeyDUIAFQNLUDRLMZ-UHFFFAOYSA-N
XLogP-0.33
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide (CID 54877405) is N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide is C#CCN(C(=O)c1cn[nH]c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide?
The InChIKey is DUIAFQNLUDRLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-2-4-14(10-3-5-18(16,17)8-10)11(15)9-6-12-13-7-9/h1,6-7,10H,3-5,8H2,(H,12,13).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide has a molecular weight of 267.31 g/mol, XLogP of -0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 54877405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).