7-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid

C20H23F3N4O3 — CID 155839899

IUPAC7-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC3(CC2)CN(c2ccccc2)C3=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O.C2HF3O2/c1-20-12-15(11-19-20)13-21-9-7-18(8-10-21)14-22(17(18)23)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,11-12H,7-10,13-14H2,1H3;(H,6,7)
InChIKeyMQBLYAICXBLWSF-UHFFFAOYSA-N
MW424.42 g/mol
LogP2.68
Rot. Bonds3

About 7-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid

7-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155839899) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is 7-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155839899
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC Name7-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC3(CC2)CN(c2ccccc2)C3=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O.C2HF3O2/c1-20-12-15(11-19-20)13-21-9-7-18(8-10-21)14-22(17(18)23)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,11-12H,7-10,13-14H2,1H3;(H,6,7)
InChIKeyMQBLYAICXBLWSF-UHFFFAOYSA-N
XLogP2.68
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-9-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-2,9-diazaspiro[4.5]decan-1-one
CID 97490258
7-[(4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155829549
2-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155826898
2-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.6]undecan-1-one;2,2,2-trifluoroacetic acid
CID 155831325
7-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155863142
2-[(4-fluorophenyl)methyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155842471
7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155835616
2-[(1-methylpyrazol-4-yl)methyl]-11-phenyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155854353
9-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one
CID 118741017
8-benzyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155851559
(5S,9S)-7-[(1-methylpyrazol-4-yl)methyl]-9-phenyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155834091
7-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 155845885

Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid (CID 155839899) is 7-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCC3(CC2)CN(c2ccccc2)C3=O)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is MQBLYAICXBLWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O.C2HF3O2/c1-20-12-15(11-19-20)13-21-9-7-18(8-10-21)14-22(17(18)23)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,11-12H,7-10,13-14H2,1H3;(H,6,7).
What are the key properties of 7-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
7-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 424.42 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-methylpyrazol-4-yl)methyl]-2-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).