N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide

C20H18F3N7O2S — CID 122638767

IUPACN-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCOCCn1cc(NC(=O)c2csc(-c3cn[nH]c3C(F)(F)F)n2)c(-c2ccccn2)n1
InChIInChI=1S/C20H18F3N7O2S/c1-2-32-8-7-30-10-14(16(29-30)13-5-3-4-6-24-13)26-18(31)15-11-33-19(27-15)12-9-25-28-17(12)20(21,22)23/h3-6,9-11H,2,7-8H2,1H3,(H,25,28)(H,26,31)
InChIKeyWVRCZCAVWBEFSQ-UHFFFAOYSA-N
MW477.47 g/mol
LogP4.10
Rot. Bonds8

About N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide

N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 122638767) has the molecular formula C20H18F3N7O2S and a molecular weight of 477.47 g/mol. Its IUPAC name is N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID122638767
Molecular FormulaC20H18F3N7O2S
Molecular Weight477.47 g/mol
Exact Mass477.12
IUPAC NameN-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCOCCn1cc(NC(=O)c2csc(-c3cn[nH]c3C(F)(F)F)n2)c(-c2ccccn2)n1
InChIInChI=1S/C20H18F3N7O2S/c1-2-32-8-7-30-10-14(16(29-30)13-5-3-4-6-24-13)26-18(31)15-11-33-19(27-15)12-9-25-28-17(12)20(21,22)23/h3-6,9-11H,2,7-8H2,1H3,(H,25,28)(H,26,31)
InChIKeyWVRCZCAVWBEFSQ-UHFFFAOYSA-N
XLogP4.10
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 122638767) is N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide is CCOCCn1cc(NC(=O)c2csc(-c3cn[nH]c3C(F)(F)F)n2)c(-c2ccccn2)n1.
What is the InChIKey of N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is WVRCZCAVWBEFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O2S/c1-2-32-8-7-30-10-14(16(29-30)13-5-3-4-6-24-13)26-18(31)15-11-33-19(27-15)12-9-25-28-17(12)20(21,22)23/h3-6,9-11H,2,7-8H2,1H3,(H,25,28)(H,26,31).
What are the key properties of N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 477.47 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 122638767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).