2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane

C14H16F3N5O — CID 72882586

IUPAC2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane
SMILESFC(F)(F)c1ccnc(N2CCCOC(Cn3cccn3)C2)n1
InChIInChI=1S/C14H16F3N5O/c15-14(16,17)12-3-5-18-13(20-12)21-6-2-8-23-11(9-21)10-22-7-1-4-19-22/h1,3-5,7,11H,2,6,8-10H2
InChIKeyJVQUNXGQYGTDEH-UHFFFAOYSA-N
MW327.31 g/mol
LogP1.99
Rot. Bonds3

About 2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane

2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane (PubChem CID 72882586) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is 2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane.

Molecular Properties

Compound Name2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane
PubChem CID72882586
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC Name2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane
SMILESFC(F)(F)c1ccnc(N2CCCOC(Cn3cccn3)C2)n1
InChIInChI=1S/C14H16F3N5O/c15-14(16,17)12-3-5-18-13(20-12)21-6-2-8-23-11(9-21)10-22-7-1-4-19-22/h1,3-5,7,11H,2,6,8-10H2
InChIKeyJVQUNXGQYGTDEH-UHFFFAOYSA-N
XLogP1.99
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane?
The IUPAC name of 2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane (CID 72882586) is 2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane.
What is the SMILES notation for 2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane?
The canonical SMILES for 2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane is FC(F)(F)c1ccnc(N2CCCOC(Cn3cccn3)C2)n1.
What is the InChIKey of 2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane?
The InChIKey is JVQUNXGQYGTDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O/c15-14(16,17)12-3-5-18-13(20-12)21-6-2-8-23-11(9-21)10-22-7-1-4-19-22/h1,3-5,7,11H,2,6,8-10H2.
What are the key properties of 2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane?
2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane has a molecular weight of 327.31 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane is sourced from PubChem (CID 72882586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).