4-(1-methylpyrazol-4-yl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

C19H23F3N4O4S — CID 118744191

IUPAC4-(1-methylpyrazol-4-yl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(N2CC3(CCN(Cc4cccs4)CC3)OCC2=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O2S.C2HF3O2/c1-19-10-14(9-18-19)21-13-17(23-12-16(21)22)4-6-20(7-5-17)11-15-3-2-8-24-15;3-2(4,5)1(6)7/h2-3,8-10H,4-7,11-13H2,1H3;(H,6,7)
InChIKeyQOPPPZOAZOGWGJ-UHFFFAOYSA-N
MW460.48 g/mol
LogP2.51
Rot. Bonds3

About 4-(1-methylpyrazol-4-yl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

4-(1-methylpyrazol-4-yl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118744191) has the molecular formula C19H23F3N4O4S and a molecular weight of 460.48 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118744191
Molecular FormulaC19H23F3N4O4S
Molecular Weight460.48 g/mol
Exact Mass460.14
IUPAC Name4-(1-methylpyrazol-4-yl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(N2CC3(CCN(Cc4cccs4)CC3)OCC2=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O2S.C2HF3O2/c1-19-10-14(9-18-19)21-13-17(23-12-16(21)22)4-6-20(7-5-17)11-15-3-2-8-24-15;3-2(4,5)1(6)7/h2-3,8-10H,4-7,11-13H2,1H3;(H,6,7)
InChIKeyQOPPPZOAZOGWGJ-UHFFFAOYSA-N
XLogP2.51
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(1-methylpyrazol-4-yl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 118744191) is 4-(1-methylpyrazol-4-yl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is Cn1cc(N2CC3(CCN(Cc4cccs4)CC3)OCC2=O)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is QOPPPZOAZOGWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S.C2HF3O2/c1-19-10-14(9-18-19)21-13-17(23-12-16(21)22)4-6-20(7-5-17)11-15-3-2-8-24-15;3-2(4,5)1(6)7/h2-3,8-10H,4-7,11-13H2,1H3;(H,6,7).
What are the key properties of 4-(1-methylpyrazol-4-yl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
4-(1-methylpyrazol-4-yl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 460.48 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).