N-(oxan-4-yl)-3-phenyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide

C17H18F3N3O2 — CID 90554656

IUPACN-(oxan-4-yl)-3-phenyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
SMILESO=C(c1cc(-c2ccccc2)n[nH]1)N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)11-23(13-6-8-25-9-7-13)16(24)15-10-14(21-22-15)12-4-2-1-3-5-12/h1-5,10,13H,6-9,11H2,(H,21,22)
InChIKeyRKUZWBWOVMBQFQ-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.26
Rot. Bonds4

About N-(oxan-4-yl)-3-phenyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide

N-(oxan-4-yl)-3-phenyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide (PubChem CID 90554656) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is N-(oxan-4-yl)-3-phenyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(oxan-4-yl)-3-phenyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
PubChem CID90554656
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC NameN-(oxan-4-yl)-3-phenyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
SMILESO=C(c1cc(-c2ccccc2)n[nH]1)N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C17H18F3N3O2/c18-17(19,20)11-23(13-6-8-25-9-7-13)16(24)15-10-14(21-22-15)12-4-2-1-3-5-12/h1-5,10,13H,6-9,11H2,(H,21,22)
InChIKeyRKUZWBWOVMBQFQ-UHFFFAOYSA-N
XLogP3.26
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-yl)-3-phenyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(oxan-4-yl)-3-phenyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide (CID 90554656) is N-(oxan-4-yl)-3-phenyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(oxan-4-yl)-3-phenyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(oxan-4-yl)-3-phenyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide is O=C(c1cc(-c2ccccc2)n[nH]1)N(CC(F)(F)F)C1CCOCC1.
What is the InChIKey of N-(oxan-4-yl)-3-phenyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide?
The InChIKey is RKUZWBWOVMBQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c18-17(19,20)11-23(13-6-8-25-9-7-13)16(24)15-10-14(21-22-15)12-4-2-1-3-5-12/h1-5,10,13H,6-9,11H2,(H,21,22).
What are the key properties of N-(oxan-4-yl)-3-phenyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide?
N-(oxan-4-yl)-3-phenyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide has a molecular weight of 353.34 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-yl)-3-phenyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 90554656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).