2-(3-fluorophenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one

C19H20FN5O2S — CID 46337770

IUPAC2-(3-fluorophenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
SMILESCC1CCCCN1C(=O)CSc1nc(-c2cccc(F)c2)nc2cc(=O)[nH]n12
InChIInChI=1S/C19H20FN5O2S/c1-12-5-2-3-8-24(12)17(27)11-28-19-22-18(13-6-4-7-14(20)9-13)21-15-10-16(26)23-25(15)19/h4,6-7,9-10,12H,2-3,5,8,11H2,1H3,(H,23,26)
InChIKeyJABWCKLKGIPFCV-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.72
Rot. Bonds4

About 2-(3-fluorophenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one

2-(3-fluorophenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one (PubChem CID 46337770) has the molecular formula C19H20FN5O2S and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
PubChem CID46337770
Molecular FormulaC19H20FN5O2S
Molecular Weight401.47 g/mol
Exact Mass401.13
IUPAC Name2-(3-fluorophenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one
SMILESCC1CCCCN1C(=O)CSc1nc(-c2cccc(F)c2)nc2cc(=O)[nH]n12
InChIInChI=1S/C19H20FN5O2S/c1-12-5-2-3-8-24(12)17(27)11-28-19-22-18(13-6-4-7-14(20)9-13)21-15-10-16(26)23-25(15)19/h4,6-7,9-10,12H,2-3,5,8,11H2,1H3,(H,23,26)
InChIKeyJABWCKLKGIPFCV-UHFFFAOYSA-N
XLogP2.72
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The IUPAC name of 2-(3-fluorophenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one (CID 46337770) is 2-(3-fluorophenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one.
What is the SMILES notation for 2-(3-fluorophenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The canonical SMILES for 2-(3-fluorophenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one is CC1CCCCN1C(=O)CSc1nc(-c2cccc(F)c2)nc2cc(=O)[nH]n12.
What is the InChIKey of 2-(3-fluorophenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
The InChIKey is JABWCKLKGIPFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2S/c1-12-5-2-3-8-24(12)17(27)11-28-19-22-18(13-6-4-7-14(20)9-13)21-15-10-16(26)23-25(15)19/h4,6-7,9-10,12H,2-3,5,8,11H2,1H3,(H,23,26).
What are the key properties of 2-(3-fluorophenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one?
2-(3-fluorophenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one has a molecular weight of 401.47 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6H-pyrazolo[1,5-a][1,3,5]triazin-7-one is sourced from PubChem (CID 46337770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).