N-(2-ethoxyethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C16H17F4N3O3 — CID 90120749

IUPACN-(2-ethoxyethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCCOCCN(Cc1ccc(O)cc1F)C(=O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C16H17F4N3O3/c1-2-26-6-5-23(9-10-3-4-11(24)7-12(10)17)15(25)13-8-14(22-21-13)16(18,19)20/h3-4,7-8,24H,2,5-6,9H2,1H3,(H,21,22)
InChIKeySFNGERZRLPXZBE-UHFFFAOYSA-N
MW375.32 g/mol
LogP2.95
Rot. Bonds7

About N-(2-ethoxyethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-(2-ethoxyethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 90120749) has the molecular formula C16H17F4N3O3 and a molecular weight of 375.32 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID90120749
Molecular FormulaC16H17F4N3O3
Molecular Weight375.32 g/mol
Exact Mass375.12
IUPAC NameN-(2-ethoxyethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCCOCCN(Cc1ccc(O)cc1F)C(=O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C16H17F4N3O3/c1-2-26-6-5-23(9-10-3-4-11(24)7-12(10)17)15(25)13-8-14(22-21-13)16(18,19)20/h3-4,7-8,24H,2,5-6,9H2,1H3,(H,21,22)
InChIKeySFNGERZRLPXZBE-UHFFFAOYSA-N
XLogP2.95
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-ethoxyethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(2-ethoxyethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 90120749) is N-(2-ethoxyethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-ethoxyethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(2-ethoxyethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is CCOCCN(Cc1ccc(O)cc1F)C(=O)c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-(2-ethoxyethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is SFNGERZRLPXZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4N3O3/c1-2-26-6-5-23(9-10-3-4-11(24)7-12(10)17)15(25)13-8-14(22-21-13)16(18,19)20/h3-4,7-8,24H,2,5-6,9H2,1H3,(H,21,22).
What are the key properties of N-(2-ethoxyethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-(2-ethoxyethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 375.32 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-N-[(2-fluoro-4-hydroxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 90120749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).