7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide

C15H14ClF3N5O2S+ — CID 122391210

IUPAC7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide
SMILESCCNC(=O)C1=[N+]2C(=O)C=C(Cn3nc(C(F)(F)F)cc3Cl)N=C2SC1C
InChIInChI=1S/C15H13ClF3N5O2S/c1-3-20-13(26)12-7(2)27-14-21-8(4-11(25)24(12)14)6-23-10(16)5-9(22-23)15(17,18)19/h4-5,7H,3,6H2,1-2H3/p+1
InChIKeyUUAUSVJPCHSTJF-UHFFFAOYSA-O
MW420.82 g/mol
LogP2.06
Rot. Bonds4

About 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide

7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide (PubChem CID 122391210) has the molecular formula C15H14ClF3N5O2S+ and a molecular weight of 420.82 g/mol. Its IUPAC name is 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide.

Molecular Properties

Compound Name7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide
PubChem CID122391210
Molecular FormulaC15H14ClF3N5O2S+
Molecular Weight420.82 g/mol
Exact Mass420.05
IUPAC Name7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide
SMILESCCNC(=O)C1=[N+]2C(=O)C=C(Cn3nc(C(F)(F)F)cc3Cl)N=C2SC1C
InChIInChI=1S/C15H13ClF3N5O2S/c1-3-20-13(26)12-7(2)27-14-21-8(4-11(25)24(12)14)6-23-10(16)5-9(22-23)15(17,18)19/h4-5,7H,3,6H2,1-2H3/p+1
InChIKeyUUAUSVJPCHSTJF-UHFFFAOYSA-O
XLogP2.06
TPSA79.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.82
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide?
The IUPAC name of 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide (CID 122391210) is 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide.
What is the SMILES notation for 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide?
The canonical SMILES for 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide is CCNC(=O)C1=[N+]2C(=O)C=C(Cn3nc(C(F)(F)F)cc3Cl)N=C2SC1C.
What is the InChIKey of 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide?
The InChIKey is UUAUSVJPCHSTJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H13ClF3N5O2S/c1-3-20-13(26)12-7(2)27-14-21-8(4-11(25)24(12)14)6-23-10(16)5-9(22-23)15(17,18)19/h4-5,7H,3,6H2,1-2H3/p+1.
What are the key properties of 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide?
7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide has a molecular weight of 420.82 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-N-ethyl-2-methyl-5-oxo-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-3-carboxamide is sourced from PubChem (CID 122391210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).