N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide

C19H20N4O3S2 — CID 22695268

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide
SMILESCc1nc(NC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)sc1C
InChIInChI=1S/C19H20N4O3S2/c1-12-13(2)27-19(20-12)21-18(24)16-10-17(14-6-4-3-5-7-14)23(22-16)15-8-9-28(25,26)11-15/h3-7,10,15H,8-9,11H2,1-2H3,(H,20,21,24)
InChIKeyOZKYENGIIPPDOH-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.24
Rot. Bonds4

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide (PubChem CID 22695268) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide
PubChem CID22695268
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide
SMILESCc1nc(NC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)sc1C
InChIInChI=1S/C19H20N4O3S2/c1-12-13(2)27-19(20-12)21-18(24)16-10-17(14-6-4-3-5-7-14)23(22-16)15-8-9-28(25,26)11-15/h3-7,10,15H,8-9,11H2,1-2H3,(H,20,21,24)
InChIKeyOZKYENGIIPPDOH-UHFFFAOYSA-N
XLogP3.24
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide (CID 22695268) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide is Cc1nc(NC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)sc1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide?
The InChIKey is OZKYENGIIPPDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-12-13(2)27-19(20-12)21-18(24)16-10-17(14-6-4-3-5-7-14)23(22-16)15-8-9-28(25,26)11-15/h3-7,10,15H,8-9,11H2,1-2H3,(H,20,21,24).
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 22695268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).