3-methoxy-1-methyl-N-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]pyrazole-4-carboxamide

C12H16N4O4S — CID 56764413

IUPAC3-methoxy-1-methyl-N-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]pyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)NCC(=O)NC1CCSC1=O
InChIInChI=1S/C12H16N4O4S/c1-16-6-7(11(15-16)20-2)10(18)13-5-9(17)14-8-3-4-21-12(8)19/h6,8H,3-5H2,1-2H3,(H,13,18)(H,14,17)
InChIKeyVIEKKZLQBOUIAT-UHFFFAOYSA-N
MW312.35 g/mol
LogP-0.69
Rot. Bonds5

About 3-methoxy-1-methyl-N-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]pyrazole-4-carboxamide

3-methoxy-1-methyl-N-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]pyrazole-4-carboxamide (PubChem CID 56764413) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-methoxy-1-methyl-N-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-methoxy-1-methyl-N-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]pyrazole-4-carboxamide
PubChem CID56764413
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name3-methoxy-1-methyl-N-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]pyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)NCC(=O)NC1CCSC1=O
InChIInChI=1S/C12H16N4O4S/c1-16-6-7(11(15-16)20-2)10(18)13-5-9(17)14-8-3-4-21-12(8)19/h6,8H,3-5H2,1-2H3,(H,13,18)(H,14,17)
InChIKeyVIEKKZLQBOUIAT-UHFFFAOYSA-N
XLogP-0.69
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-methyl-N-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]pyrazole-4-carboxamide?
The IUPAC name of 3-methoxy-1-methyl-N-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]pyrazole-4-carboxamide (CID 56764413) is 3-methoxy-1-methyl-N-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-methoxy-1-methyl-N-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-methoxy-1-methyl-N-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]pyrazole-4-carboxamide is COc1nn(C)cc1C(=O)NCC(=O)NC1CCSC1=O.
What is the InChIKey of 3-methoxy-1-methyl-N-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]pyrazole-4-carboxamide?
The InChIKey is VIEKKZLQBOUIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-16-6-7(11(15-16)20-2)10(18)13-5-9(17)14-8-3-4-21-12(8)19/h6,8H,3-5H2,1-2H3,(H,13,18)(H,14,17).
What are the key properties of 3-methoxy-1-methyl-N-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]pyrazole-4-carboxamide?
3-methoxy-1-methyl-N-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]pyrazole-4-carboxamide has a molecular weight of 312.35 g/mol, XLogP of -0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-methyl-N-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 56764413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).