4-(1-methylpyrazol-4-yl)-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C19H27F3N4O4 — CID 155825929

IUPAC4-(1-methylpyrazol-4-yl)-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(C2CC(=O)NC23CCN(CC2CCOC2)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2.C2HF3O2/c1-20-11-14(9-18-20)15-8-16(22)19-17(15)3-5-21(6-4-17)10-13-2-7-23-12-13;3-2(4,5)1(6)7/h9,11,13,15H,2-8,10,12H2,1H3,(H,19,22);(H,6,7)
InChIKeyOKZNBKHCOOREHE-UHFFFAOYSA-N
MW432.44 g/mol
LogP1.53
Rot. Bonds3

About 4-(1-methylpyrazol-4-yl)-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

4-(1-methylpyrazol-4-yl)-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155825929) has the molecular formula C19H27F3N4O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155825929
Molecular FormulaC19H27F3N4O4
Molecular Weight432.44 g/mol
Exact Mass432.20
IUPAC Name4-(1-methylpyrazol-4-yl)-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(C2CC(=O)NC23CCN(CC2CCOC2)CC3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2.C2HF3O2/c1-20-11-14(9-18-20)15-8-16(22)19-17(15)3-5-21(6-4-17)10-13-2-7-23-12-13;3-2(4,5)1(6)7/h9,11,13,15H,2-8,10,12H2,1H3,(H,19,22);(H,6,7)
InChIKeyOKZNBKHCOOREHE-UHFFFAOYSA-N
XLogP1.53
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(1-methylpyrazol-4-yl)-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 155825929) is 4-(1-methylpyrazol-4-yl)-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is Cn1cc(C2CC(=O)NC23CCN(CC2CCOC2)CC3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is OKZNBKHCOOREHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2.C2HF3O2/c1-20-11-14(9-18-20)15-8-16(22)19-17(15)3-5-21(6-4-17)10-13-2-7-23-12-13;3-2(4,5)1(6)7/h9,11,13,15H,2-8,10,12H2,1H3,(H,19,22);(H,6,7).
What are the key properties of 4-(1-methylpyrazol-4-yl)-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
4-(1-methylpyrazol-4-yl)-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 432.44 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).