ethyl 4-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]benzoate

C20H23N3O5S — CID 21008529

IUPACethyl 4-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(C3CC3)n(C3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C20H23N3O5S/c1-2-28-20(25)14-5-7-15(8-6-14)21-19(24)17-11-18(13-3-4-13)23(22-17)16-9-10-29(26,27)12-16/h5-8,11,13,16H,2-4,9-10,12H2,1H3,(H,21,24)
InChIKeyDNMKQYBUVWAPKC-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.55
Rot. Bonds6

About ethyl 4-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]benzoate

ethyl 4-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]benzoate (PubChem CID 21008529) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is ethyl 4-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]benzoate
PubChem CID21008529
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Nameethyl 4-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(C3CC3)n(C3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C20H23N3O5S/c1-2-28-20(25)14-5-7-15(8-6-14)21-19(24)17-11-18(13-3-4-13)23(22-17)16-9-10-29(26,27)12-16/h5-8,11,13,16H,2-4,9-10,12H2,1H3,(H,21,24)
InChIKeyDNMKQYBUVWAPKC-UHFFFAOYSA-N
XLogP2.55
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

5-cyclopropyl-N-[4-(dimethylamino)phenyl]-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 17015993
N-(4-bromo-3-methylphenyl)-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 121035442
5-cyclopropyl-N-(3,4-dimethoxyphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 42475962
N-(3-chloro-4-methoxyphenyl)-5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 42475934
5-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methoxyphenyl)pyrazole-3-carboxamide
CID 42475951
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 21008479
N-[3,5-bis(trifluoromethyl)phenyl]-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008537
N-tert-butyl-5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 21008591
1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide
CID 110390785
propan-2-yl 2-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 21008552
1-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997394
5-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide
CID 9125130

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]benzoate (CID 21008529) is ethyl 4-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cc(C3CC3)n(C3CCS(=O)(=O)C3)n2)cc1.
What is the InChIKey of ethyl 4-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]benzoate?
The InChIKey is DNMKQYBUVWAPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-2-28-20(25)14-5-7-15(8-6-14)21-19(24)17-11-18(13-3-4-13)23(22-17)16-9-10-29(26,27)12-16/h5-8,11,13,16H,2-4,9-10,12H2,1H3,(H,21,24).
What are the key properties of ethyl 4-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]benzoate?
ethyl 4-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]benzoate has a molecular weight of 417.49 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]amino]benzoate is sourced from PubChem (CID 21008529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).