2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide

C17H12F3N7OS — CID 122638742

IUPAC2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cn(CC(F)(F)F)nc1-c1ccccn1)c1csc(-c2cn[nH]c2)n1
InChIInChI=1S/C17H12F3N7OS/c18-17(19,20)9-27-7-12(14(26-27)11-3-1-2-4-21-11)24-15(28)13-8-29-16(25-13)10-5-22-23-6-10/h1-8H,9H2,(H,22,23)(H,24,28)
InChIKeyDAGIHJCIZVKCNX-UHFFFAOYSA-N
MW419.39 g/mol
LogP3.61
Rot. Bonds5

About 2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide

2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 122638742) has the molecular formula C17H12F3N7OS and a molecular weight of 419.39 g/mol. Its IUPAC name is 2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID122638742
Molecular FormulaC17H12F3N7OS
Molecular Weight419.39 g/mol
Exact Mass419.08
IUPAC Name2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cn(CC(F)(F)F)nc1-c1ccccn1)c1csc(-c2cn[nH]c2)n1
InChIInChI=1S/C17H12F3N7OS/c18-17(19,20)9-27-7-12(14(26-27)11-3-1-2-4-21-11)24-15(28)13-8-29-16(25-13)10-5-22-23-6-10/h1-8H,9H2,(H,22,23)(H,24,28)
InChIKeyDAGIHJCIZVKCNX-UHFFFAOYSA-N
XLogP3.61
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 122638742) is 2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide is O=C(Nc1cn(CC(F)(F)F)nc1-c1ccccn1)c1csc(-c2cn[nH]c2)n1.
What is the InChIKey of 2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is DAGIHJCIZVKCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N7OS/c18-17(19,20)9-27-7-12(14(26-27)11-3-1-2-4-21-11)24-15(28)13-8-29-16(25-13)10-5-22-23-6-10/h1-8H,9H2,(H,22,23)(H,24,28).
What are the key properties of 2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 419.39 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrazol-4-yl)-N-[3-pyridin-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 122638742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).