[1-(4-fluorophenyl)pyrazol-4-yl]-(2-thia-9-azaspiro[4.5]decan-9-yl)methanone

C18H20FN3OS — CID 166239988

IUPAC[1-(4-fluorophenyl)pyrazol-4-yl]-(2-thia-9-azaspiro[4.5]decan-9-yl)methanone
SMILESO=C(c1cnn(-c2ccc(F)cc2)c1)N1CCCC2(CCSC2)C1
InChIInChI=1S/C18H20FN3OS/c19-15-2-4-16(5-3-15)22-11-14(10-20-22)17(23)21-8-1-6-18(12-21)7-9-24-13-18/h2-5,10-11H,1,6-9,12-13H2
InChIKeyYKYFVEWGXRJOGR-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.37
Rot. Bonds2

About [1-(4-fluorophenyl)pyrazol-4-yl]-(2-thia-9-azaspiro[4.5]decan-9-yl)methanone

[1-(4-fluorophenyl)pyrazol-4-yl]-(2-thia-9-azaspiro[4.5]decan-9-yl)methanone (PubChem CID 166239988) has the molecular formula C18H20FN3OS and a molecular weight of 345.44 g/mol. Its IUPAC name is [1-(4-fluorophenyl)pyrazol-4-yl]-(2-thia-9-azaspiro[4.5]decan-9-yl)methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)pyrazol-4-yl]-(2-thia-9-azaspiro[4.5]decan-9-yl)methanone
PubChem CID166239988
Molecular FormulaC18H20FN3OS
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC Name[1-(4-fluorophenyl)pyrazol-4-yl]-(2-thia-9-azaspiro[4.5]decan-9-yl)methanone
SMILESO=C(c1cnn(-c2ccc(F)cc2)c1)N1CCCC2(CCSC2)C1
InChIInChI=1S/C18H20FN3OS/c19-15-2-4-16(5-3-15)22-11-14(10-20-22)17(23)21-8-1-6-18(12-21)7-9-24-13-18/h2-5,10-11H,1,6-9,12-13H2
InChIKeyYKYFVEWGXRJOGR-UHFFFAOYSA-N
XLogP3.37
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 97398015
azepan-1-yl-(1-phenylpyrazol-4-yl)methanone
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1-cyclohexyl-4-[1-(4-fluorophenyl)pyrazole-4-carbonyl]piperazin-2-one
CID 46964597
[1-(4-bromophenyl)pyrazol-4-yl]-[4-(2,4-difluorophenoxy)piperidin-1-yl]methanone
CID 112836546
(3S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
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[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 45195130
1,4-diazepan-1-yl-(1-phenylpyrazol-4-yl)methanone
CID 28742263
[1-(4-bromophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119417965
1-[1-(4-fluorophenyl)pyrazol-4-yl]propan-1-one
CID 171484231
2,8-diazaspiro[5.5]undecan-2-yl-(3-fluorophenyl)methanone;hydrochloride
CID 155841850

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)pyrazol-4-yl]-(2-thia-9-azaspiro[4.5]decan-9-yl)methanone?
The IUPAC name of [1-(4-fluorophenyl)pyrazol-4-yl]-(2-thia-9-azaspiro[4.5]decan-9-yl)methanone (CID 166239988) is [1-(4-fluorophenyl)pyrazol-4-yl]-(2-thia-9-azaspiro[4.5]decan-9-yl)methanone.
What is the SMILES notation for [1-(4-fluorophenyl)pyrazol-4-yl]-(2-thia-9-azaspiro[4.5]decan-9-yl)methanone?
The canonical SMILES for [1-(4-fluorophenyl)pyrazol-4-yl]-(2-thia-9-azaspiro[4.5]decan-9-yl)methanone is O=C(c1cnn(-c2ccc(F)cc2)c1)N1CCCC2(CCSC2)C1.
What is the InChIKey of [1-(4-fluorophenyl)pyrazol-4-yl]-(2-thia-9-azaspiro[4.5]decan-9-yl)methanone?
The InChIKey is YKYFVEWGXRJOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3OS/c19-15-2-4-16(5-3-15)22-11-14(10-20-22)17(23)21-8-1-6-18(12-21)7-9-24-13-18/h2-5,10-11H,1,6-9,12-13H2.
What are the key properties of [1-(4-fluorophenyl)pyrazol-4-yl]-(2-thia-9-azaspiro[4.5]decan-9-yl)methanone?
[1-(4-fluorophenyl)pyrazol-4-yl]-(2-thia-9-azaspiro[4.5]decan-9-yl)methanone has a molecular weight of 345.44 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)pyrazol-4-yl]-(2-thia-9-azaspiro[4.5]decan-9-yl)methanone is sourced from PubChem (CID 166239988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).