2-(1-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxamide

C14H9F3N4OS — CID 99122315

IUPAC2-(1-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxamide
SMILESCn1cc(-c2ncc(C(=O)Nc3ccc(F)c(F)c3F)s2)cn1
InChIInChI=1S/C14H9F3N4OS/c1-21-6-7(4-19-21)14-18-5-10(23-14)13(22)20-9-3-2-8(15)11(16)12(9)17/h2-6H,1H3,(H,20,22)
InChIKeyKKMXBIKJEXHVAI-UHFFFAOYSA-N
MW338.31 g/mol
LogP3.21
Rot. Bonds3

About 2-(1-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxamide

2-(1-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxamide (PubChem CID 99122315) has the molecular formula C14H9F3N4OS and a molecular weight of 338.31 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxamide
PubChem CID99122315
Molecular FormulaC14H9F3N4OS
Molecular Weight338.31 g/mol
Exact Mass338.04
IUPAC Name2-(1-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxamide
SMILESCn1cc(-c2ncc(C(=O)Nc3ccc(F)c(F)c3F)s2)cn1
InChIInChI=1S/C14H9F3N4OS/c1-21-6-7(4-19-21)14-18-5-10(23-14)13(22)20-9-3-2-8(15)11(16)12(9)17/h2-6H,1H3,(H,20,22)
InChIKeyKKMXBIKJEXHVAI-UHFFFAOYSA-N
XLogP3.21
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxamide (CID 99122315) is 2-(1-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxamide is Cn1cc(-c2ncc(C(=O)Nc3ccc(F)c(F)c3F)s2)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is KKMXBIKJEXHVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4OS/c1-21-6-7(4-19-21)14-18-5-10(23-14)13(22)20-9-3-2-8(15)11(16)12(9)17/h2-6H,1H3,(H,20,22).
What are the key properties of 2-(1-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxamide?
2-(1-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 338.31 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-N-(2,3,4-trifluorophenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 99122315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).