N-[2-(1,1-dioxothiolan-3-yl)ethyl]-N-(1,3-thiazol-5-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C15H17F3N4O3S2 — CID 90120798

IUPACN-[2-(1,1-dioxothiolan-3-yl)ethyl]-N-(1,3-thiazol-5-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESO=C(c1cc(C(F)(F)F)[nH]n1)N(CCC1CCS(=O)(=O)C1)Cc1cncs1
InChIInChI=1S/C15H17F3N4O3S2/c16-15(17,18)13-5-12(20-21-13)14(23)22(7-11-6-19-9-26-11)3-1-10-2-4-27(24,25)8-10/h5-6,9-10H,1-4,7-8H2,(H,20,21)
InChIKeyIGRMSPDZOPIOGR-UHFFFAOYSA-N
MW422.45 g/mol
LogP2.35
Rot. Bonds6

About N-[2-(1,1-dioxothiolan-3-yl)ethyl]-N-(1,3-thiazol-5-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-[2-(1,1-dioxothiolan-3-yl)ethyl]-N-(1,3-thiazol-5-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 90120798) has the molecular formula C15H17F3N4O3S2 and a molecular weight of 422.45 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)ethyl]-N-(1,3-thiazol-5-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)ethyl]-N-(1,3-thiazol-5-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID90120798
Molecular FormulaC15H17F3N4O3S2
Molecular Weight422.45 g/mol
Exact Mass422.07
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)ethyl]-N-(1,3-thiazol-5-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESO=C(c1cc(C(F)(F)F)[nH]n1)N(CCC1CCS(=O)(=O)C1)Cc1cncs1
InChIInChI=1S/C15H17F3N4O3S2/c16-15(17,18)13-5-12(20-21-13)14(23)22(7-11-6-19-9-26-11)3-1-10-2-4-27(24,25)8-10/h5-6,9-10H,1-4,7-8H2,(H,20,21)
InChIKeyIGRMSPDZOPIOGR-UHFFFAOYSA-N
XLogP2.35
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)ethyl]-N-(1,3-thiazol-5-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)ethyl]-N-(1,3-thiazol-5-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 90120798) is N-[2-(1,1-dioxothiolan-3-yl)ethyl]-N-(1,3-thiazol-5-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)ethyl]-N-(1,3-thiazol-5-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)ethyl]-N-(1,3-thiazol-5-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is O=C(c1cc(C(F)(F)F)[nH]n1)N(CCC1CCS(=O)(=O)C1)Cc1cncs1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)ethyl]-N-(1,3-thiazol-5-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is IGRMSPDZOPIOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O3S2/c16-15(17,18)13-5-12(20-21-13)14(23)22(7-11-6-19-9-26-11)3-1-10-2-4-27(24,25)8-10/h5-6,9-10H,1-4,7-8H2,(H,20,21).
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)ethyl]-N-(1,3-thiazol-5-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-[2-(1,1-dioxothiolan-3-yl)ethyl]-N-(1,3-thiazol-5-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 422.45 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)ethyl]-N-(1,3-thiazol-5-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 90120798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).