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

C16H22N4O3S2 — CID 20997417

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
SMILESCc1nc(NC(=O)c2cc(C(C)C)n(C3CCS(=O)(=O)C3)n2)sc1C
InChIInChI=1S/C16H22N4O3S2/c1-9(2)14-7-13(15(21)18-16-17-10(3)11(4)24-16)19-20(14)12-5-6-25(22,23)8-12/h7,9,12H,5-6,8H2,1-4H3,(H,17,18,21)
InChIKeyWJPGMPJMMXITMY-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.69
Rot. Bonds4

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

N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide (PubChem CID 20997417) has the molecular formula C16H22N4O3S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
PubChem CID20997417
Molecular FormulaC16H22N4O3S2
Molecular Weight382.51 g/mol
Exact Mass382.11
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
SMILESCc1nc(NC(=O)c2cc(C(C)C)n(C3CCS(=O)(=O)C3)n2)sc1C
InChIInChI=1S/C16H22N4O3S2/c1-9(2)14-7-13(15(21)18-16-17-10(3)11(4)24-16)19-20(14)12-5-6-25(22,23)8-12/h7,9,12H,5-6,8H2,1-4H3,(H,17,18,21)
InChIKeyWJPGMPJMMXITMY-UHFFFAOYSA-N
XLogP2.69
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-(4-methylphenyl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997394
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997403
N-(4-tert-butylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide
CID 42341961
N-(4-tert-butylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide
CID 42341959
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
N-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997404
1-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-N-(1-propyl-1,2,4-triazol-3-yl)pyrazole-3-carboxamide
CID 46979905
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrazole-3-carboxamide
CID 29259570
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-5-propan-2-ylpyrazole-3-carboxamide
CID 42342018
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 93224613
1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide
CID 110390785
1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrazole-3-carboxamide
CID 17016068

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-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide (CID 20997417) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide is Cc1nc(NC(=O)c2cc(C(C)C)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-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is WJPGMPJMMXITMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S2/c1-9(2)14-7-13(15(21)18-16-17-10(3)11(4)24-16)19-20(14)12-5-6-25(22,23)8-12/h7,9,12H,5-6,8H2,1-4H3,(H,17,18,21).
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 382.51 g/mol, XLogP of 2.69, 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-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 20997417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).