ethyl 5-(difluoromethyl)-1-[[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-methylamino]methyl]pyrazole-4-carboxylate

C15H22F2N4O5S — CID 56575875

IUPACethyl 5-(difluoromethyl)-1-[[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-methylamino]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CN(C)CC(=O)NC2CCS(=O)(=O)C2)c1C(F)F
InChIInChI=1S/C15H22F2N4O5S/c1-3-26-15(23)11-6-18-21(13(11)14(16)17)9-20(2)7-12(22)19-10-4-5-27(24,25)8-10/h6,10,14H,3-5,7-9H2,1-2H3,(H,19,22)
InChIKeyOFUMLJRTOOGZKX-UHFFFAOYSA-N
MW408.43 g/mol
LogP0.19
Rot. Bonds8

About ethyl 5-(difluoromethyl)-1-[[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-methylamino]methyl]pyrazole-4-carboxylate

ethyl 5-(difluoromethyl)-1-[[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-methylamino]methyl]pyrazole-4-carboxylate (PubChem CID 56575875) has the molecular formula C15H22F2N4O5S and a molecular weight of 408.43 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-[[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-methylamino]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-[[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-methylamino]methyl]pyrazole-4-carboxylate
PubChem CID56575875
Molecular FormulaC15H22F2N4O5S
Molecular Weight408.43 g/mol
Exact Mass408.13
IUPAC Nameethyl 5-(difluoromethyl)-1-[[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-methylamino]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CN(C)CC(=O)NC2CCS(=O)(=O)C2)c1C(F)F
InChIInChI=1S/C15H22F2N4O5S/c1-3-26-15(23)11-6-18-21(13(11)14(16)17)9-20(2)7-12(22)19-10-4-5-27(24,25)8-10/h6,10,14H,3-5,7-9H2,1-2H3,(H,19,22)
InChIKeyOFUMLJRTOOGZKX-UHFFFAOYSA-N
XLogP0.19
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-(difluoromethyl)-1-[[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-methylamino]methyl]pyrazole-4-carboxylate with MolForge

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Related Compounds

2-[[3,4-bis(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 51960875
ethyl 5-(difluoromethyl)-1-(2-hydroxyethyl)pyrazole-4-carboxylate
CID 63235025
ethyl 1-[[cyclopropyl-[(3-methylphenyl)methyl]amino]methyl]-5-(difluoromethyl)pyrazole-4-carboxylate
CID 56575504
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]acetamide
CID 51960869
2-[benzhydryl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 27071721
2-[benzhydryl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51170978
ethyl 5-(difluoromethyl)-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 63234944
4-amino-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrazole-5-carboxamide
CID 65357083
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[2-(2-methylphenoxy)ethyl]amino]acetamide
CID 27123734
N-[(3R)-1,1-dioxothiolan-3-yl]-1,5-dimethylpyrazole-4-carboxamide
CID 94550055
N-(1,1-dioxothiolan-3-yl)-2-(4-fluoro-N-propan-2-ylanilino)acetamide
CID 51103962
ethyl 5-(difluoromethyl)-1-[[4-(3-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]pyrazole-4-carboxylate
CID 56575572

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-[[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-methylamino]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-[[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-methylamino]methyl]pyrazole-4-carboxylate (CID 56575875) is ethyl 5-(difluoromethyl)-1-[[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-methylamino]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-[[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-methylamino]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-[[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-methylamino]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(CN(C)CC(=O)NC2CCS(=O)(=O)C2)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-[[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-methylamino]methyl]pyrazole-4-carboxylate?
The InChIKey is OFUMLJRTOOGZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N4O5S/c1-3-26-15(23)11-6-18-21(13(11)14(16)17)9-20(2)7-12(22)19-10-4-5-27(24,25)8-10/h6,10,14H,3-5,7-9H2,1-2H3,(H,19,22).
What are the key properties of ethyl 5-(difluoromethyl)-1-[[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-methylamino]methyl]pyrazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-[[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-methylamino]methyl]pyrazole-4-carboxylate has a molecular weight of 408.43 g/mol, XLogP of 0.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-[[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-methylamino]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 56575875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).