8-(2-ethylpyrazole-3-carbonyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one

C20H23FN4O3S — CID 91909793

IUPAC8-(2-ethylpyrazole-3-carbonyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCCn1nccc1C(=O)N1CCC2(CC1)N(Cc1cccc(F)c1)C(=O)CS2=O
InChIInChI=1S/C20H23FN4O3S/c1-2-25-17(6-9-22-25)19(27)23-10-7-20(8-11-23)24(18(26)14-29(20)28)13-15-4-3-5-16(21)12-15/h3-6,9,12H,2,7-8,10-11,13-14H2,1H3
InChIKeyXPCFOHIZSMLCAS-UHFFFAOYSA-N
MW418.49 g/mol
LogP1.77
Rot. Bonds4

About 8-(2-ethylpyrazole-3-carbonyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one

8-(2-ethylpyrazole-3-carbonyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 91909793) has the molecular formula C20H23FN4O3S and a molecular weight of 418.49 g/mol. Its IUPAC name is 8-(2-ethylpyrazole-3-carbonyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(2-ethylpyrazole-3-carbonyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID91909793
Molecular FormulaC20H23FN4O3S
Molecular Weight418.49 g/mol
Exact Mass418.15
IUPAC Name8-(2-ethylpyrazole-3-carbonyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCCn1nccc1C(=O)N1CCC2(CC1)N(Cc1cccc(F)c1)C(=O)CS2=O
InChIInChI=1S/C20H23FN4O3S/c1-2-25-17(6-9-22-25)19(27)23-10-7-20(8-11-23)24(18(26)14-29(20)28)13-15-4-3-5-16(21)12-15/h3-6,9,12H,2,7-8,10-11,13-14H2,1H3
InChIKeyXPCFOHIZSMLCAS-UHFFFAOYSA-N
XLogP1.77
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Fluorophenyl)-2-[4-(1-methyl-1H-pyrazole-3-carbonyl)-piperazin-1-yl]ethanone
CID 24811854
(2-Methylpyrazol-3-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 6464895
(4-benzylpiperidin-1-yl)(1-methyl-1H-pyrazol-5-yl)methanone
CID 6468689
N-[1-(2-fluorobenzyl)-3-piperidinyl]-N,1-dimethyl-1H-pyrazole-5-carboxamide
CID 24820103
2,3-dihydroindol-1-yl-(1-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)methanone
CID 52095445
(E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 16290818
(5-cyclopropyl-1-(1,1-dioxidotetrahydrothiophen-3-yl)-1H-pyrazol-3-yl)(4-(4-fluorophenyl)piperazin-1-yl)methanone
CID 16849796
7-(2,3-difluorobenzyl)-2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45206031
2-(2-Fluorophenyl)pyrrolidinyl 1-methylpyrazol-3-yl ketone
CID 45924447
2-(3-Fluorophenyl)pyrrolidinyl 1-methylpyrazol-3-yl ketone
CID 45924647
2-(4-Fluorophenyl)pyrrolidinyl 1-methylpyrazol-3-yl ketone
CID 45925039
N~6~-(4-fluorobenzyl)-5,6-dimethyl-4-oxo-N~2~-[3-(propylthio)propyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2,6-dicarboxamide
CID 46278975

Frequently Asked Questions

What is the IUPAC name of 8-(2-ethylpyrazole-3-carbonyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(2-ethylpyrazole-3-carbonyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one (CID 91909793) is 8-(2-ethylpyrazole-3-carbonyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(2-ethylpyrazole-3-carbonyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(2-ethylpyrazole-3-carbonyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one is CCn1nccc1C(=O)N1CCC2(CC1)N(Cc1cccc(F)c1)C(=O)CS2=O.
What is the InChIKey of 8-(2-ethylpyrazole-3-carbonyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is XPCFOHIZSMLCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3S/c1-2-25-17(6-9-22-25)19(27)23-10-7-20(8-11-23)24(18(26)14-29(20)28)13-15-4-3-5-16(21)12-15/h3-6,9,12H,2,7-8,10-11,13-14H2,1H3.
What are the key properties of 8-(2-ethylpyrazole-3-carbonyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
8-(2-ethylpyrazole-3-carbonyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 418.49 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-ethylpyrazole-3-carbonyl)-4-[(3-fluorophenyl)methyl]-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91909793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).