7-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene

C18H19F3N4O — CID 134789706

IUPAC7-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene
SMILESCn1nccc1CN1CCC2(CC(c3cccc(C(F)(F)F)c3)=NO2)C1
InChIInChI=1S/C18H19F3N4O/c1-24-15(5-7-22-24)11-25-8-6-17(12-25)10-16(23-26-17)13-3-2-4-14(9-13)18(19,20)21/h2-5,7,9H,6,8,10-12H2,1H3
InChIKeyATYHEVJKJPXWDS-UHFFFAOYSA-N
MW364.37 g/mol
LogP3.21
Rot. Bonds3

About 7-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene

7-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene (PubChem CID 134789706) has the molecular formula C18H19F3N4O and a molecular weight of 364.37 g/mol. Its IUPAC name is 7-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene.

Molecular Properties

Compound Name7-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene
PubChem CID134789706
Molecular FormulaC18H19F3N4O
Molecular Weight364.37 g/mol
Exact Mass364.15
IUPAC Name7-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene
SMILESCn1nccc1CN1CCC2(CC(c3cccc(C(F)(F)F)c3)=NO2)C1
InChIInChI=1S/C18H19F3N4O/c1-24-15(5-7-22-24)11-25-8-6-17(12-25)10-16(23-26-17)13-3-2-4-14(9-13)18(19,20)21/h2-5,7,9H,6,8,10-12H2,1H3
InChIKeyATYHEVJKJPXWDS-UHFFFAOYSA-N
XLogP3.21
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene?
The IUPAC name of 7-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene (CID 134789706) is 7-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene.
What is the SMILES notation for 7-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene?
The canonical SMILES for 7-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene is Cn1nccc1CN1CCC2(CC(c3cccc(C(F)(F)F)c3)=NO2)C1.
What is the InChIKey of 7-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene?
The InChIKey is ATYHEVJKJPXWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O/c1-24-15(5-7-22-24)11-25-8-6-17(12-25)10-16(23-26-17)13-3-2-4-14(9-13)18(19,20)21/h2-5,7,9H,6,8,10-12H2,1H3.
What are the key properties of 7-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene?
7-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene has a molecular weight of 364.37 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methylpyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene is sourced from PubChem (CID 134789706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).