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

C21H19F3N6O3 — CID 122638612

IUPACN-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]furan-2-carboxamide
SMILESCCOCCn1cc(NC(=O)c2ccc(-c3cn[nH]c3C(F)(F)F)o2)c(-c2ccccn2)n1
InChIInChI=1S/C21H19F3N6O3/c1-2-32-10-9-30-12-15(18(29-30)14-5-3-4-8-25-14)27-20(31)17-7-6-16(33-17)13-11-26-28-19(13)21(22,23)24/h3-8,11-12H,2,9-10H2,1H3,(H,26,28)(H,27,31)
InChIKeyXSNSEBRUKXSXNV-UHFFFAOYSA-N
MW460.42 g/mol
LogP4.24
Rot. Bonds8

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

N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]furan-2-carboxamide (PubChem CID 122638612) has the molecular formula C21H19F3N6O3 and a molecular weight of 460.42 g/mol. Its IUPAC name is N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]furan-2-carboxamide
PubChem CID122638612
Molecular FormulaC21H19F3N6O3
Molecular Weight460.42 g/mol
Exact Mass460.15
IUPAC NameN-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]furan-2-carboxamide
SMILESCCOCCn1cc(NC(=O)c2ccc(-c3cn[nH]c3C(F)(F)F)o2)c(-c2ccccn2)n1
InChIInChI=1S/C21H19F3N6O3/c1-2-32-10-9-30-12-15(18(29-30)14-5-3-4-8-25-14)27-20(31)17-7-6-16(33-17)13-11-26-28-19(13)21(22,23)24/h3-8,11-12H,2,9-10H2,1H3,(H,26,28)(H,27,31)
InChIKeyXSNSEBRUKXSXNV-UHFFFAOYSA-N
XLogP4.24
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]furan-2-carboxamide?
The IUPAC name of N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]furan-2-carboxamide (CID 122638612) is N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]furan-2-carboxamide.
What is the SMILES notation for N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]furan-2-carboxamide?
The canonical SMILES for N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]furan-2-carboxamide is CCOCCn1cc(NC(=O)c2ccc(-c3cn[nH]c3C(F)(F)F)o2)c(-c2ccccn2)n1.
What is the InChIKey of N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]furan-2-carboxamide?
The InChIKey is XSNSEBRUKXSXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O3/c1-2-32-10-9-30-12-15(18(29-30)14-5-3-4-8-25-14)27-20(31)17-7-6-16(33-17)13-11-26-28-19(13)21(22,23)24/h3-8,11-12H,2,9-10H2,1H3,(H,26,28)(H,27,31).
What are the key properties of N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]furan-2-carboxamide?
N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]furan-2-carboxamide has a molecular weight of 460.42 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 122638612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).