1-[2-(dimethylamino)ethyl]-8-(1H-pyrazole-5-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

C19H28F3N5O4 — CID 118744594

IUPAC1-[2-(dimethylamino)ethyl]-8-(1H-pyrazole-5-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN1C(=O)CCCC12CCCN(C(=O)c1ccn[nH]1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O2.C2HF3O2/c1-20(2)11-12-22-15(23)5-3-7-17(22)8-4-10-21(13-17)16(24)14-6-9-18-19-14;3-2(4,5)1(6)7/h6,9H,3-5,7-8,10-13H2,1-2H3,(H,18,19);(H,6,7)
InChIKeyPIYYXPIVGARRCP-UHFFFAOYSA-N
MW447.46 g/mol
LogP1.59
Rot. Bonds4

About 1-[2-(dimethylamino)ethyl]-8-(1H-pyrazole-5-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

1-[2-(dimethylamino)ethyl]-8-(1H-pyrazole-5-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118744594) has the molecular formula C19H28F3N5O4 and a molecular weight of 447.46 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-8-(1H-pyrazole-5-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-8-(1H-pyrazole-5-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID118744594
Molecular FormulaC19H28F3N5O4
Molecular Weight447.46 g/mol
Exact Mass447.21
IUPAC Name1-[2-(dimethylamino)ethyl]-8-(1H-pyrazole-5-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN1C(=O)CCCC12CCCN(C(=O)c1ccn[nH]1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O2.C2HF3O2/c1-20(2)11-12-22-15(23)5-3-7-17(22)8-4-10-21(13-17)16(24)14-6-9-18-19-14;3-2(4,5)1(6)7/h6,9H,3-5,7-8,10-13H2,1-2H3,(H,18,19);(H,6,7)
InChIKeyPIYYXPIVGARRCP-UHFFFAOYSA-N
XLogP1.59
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-8-(1H-pyrazole-5-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-8-(1H-pyrazole-5-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (CID 118744594) is 1-[2-(dimethylamino)ethyl]-8-(1H-pyrazole-5-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-8-(1H-pyrazole-5-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-8-(1H-pyrazole-5-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is CN(C)CCN1C(=O)CCCC12CCCN(C(=O)c1ccn[nH]1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-8-(1H-pyrazole-5-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is PIYYXPIVGARRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2.C2HF3O2/c1-20(2)11-12-22-15(23)5-3-7-17(22)8-4-10-21(13-17)16(24)14-6-9-18-19-14;3-2(4,5)1(6)7/h6,9H,3-5,7-8,10-13H2,1-2H3,(H,18,19);(H,6,7).
What are the key properties of 1-[2-(dimethylamino)ethyl]-8-(1H-pyrazole-5-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
1-[2-(dimethylamino)ethyl]-8-(1H-pyrazole-5-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 447.46 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-8-(1H-pyrazole-5-carbonyl)-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).