2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C20H22FN5O2S — CID 135915915

IUPAC2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCC[C@@H]1CCCCN1C(=O)CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1
InChIInChI=1S/C20H22FN5O2S/c1-2-15-5-3-4-10-25(15)17(27)12-29-19-23-18-16(11-22-26(18)20(28)24-19)13-6-8-14(21)9-7-13/h6-9,11,15H,2-5,10,12H2,1H3,(H,23,24,28)/t15-/m1/s1
InChIKeySRHJARVRFLONLG-OAHLLOKOSA-N
MW415.49 g/mol
LogP3.11
Rot. Bonds5

About 2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 135915915) has the molecular formula C20H22FN5O2S and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID135915915
Molecular FormulaC20H22FN5O2S
Molecular Weight415.49 g/mol
Exact Mass415.15
IUPAC Name2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCC[C@@H]1CCCCN1C(=O)CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1
InChIInChI=1S/C20H22FN5O2S/c1-2-15-5-3-4-10-25(15)17(27)12-29-19-23-18-16(11-22-26(18)20(28)24-19)13-6-8-14(21)9-7-13/h6-9,11,15H,2-5,10,12H2,1H3,(H,23,24,28)/t15-/m1/s1
InChIKeySRHJARVRFLONLG-OAHLLOKOSA-N
XLogP3.11
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-{1-[3-(methylthio)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)-4-phenylbutanamide
CID 24817749
5-chloro-6-[[8-(4-iodophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136240089
N-(1-{1-[(methylthio)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)-4-phenylbutanamide
CID 24791135
5-chloro-6-[(4-oxo-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl)sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136245059
5-chloro-6-[[4-oxo-8-[4-(trifluoromethyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136245060
5-chloro-6-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136245286
5-chloro-6-[[8-(4-methylphenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136249346
6-[[8-(4-tert-butylphenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-5-chloro-1H-pyrimidine-2,4-dione
CID 136264432
N-(1-{1-[(methylthio)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-phenylpropanamide
CID 24790119
N-(1-{1-[3-(methylthio)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-phenylpropanamide
CID 24817299
N-(4-fluorobenzyl)-2-((7-methyl-4-oxo-8-phenyl-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl)thio)acetamide
CID 135954235
N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2-(2-methylpiperidin-1-yl)-2-oxoacetamide
CID 46992443

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 135915915) is 2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is CC[C@@H]1CCCCN1C(=O)CSc1nc2c(-c3ccc(F)cc3)cnn2c(=O)[nH]1.
What is the InChIKey of 2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is SRHJARVRFLONLG-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22FN5O2S/c1-2-15-5-3-4-10-25(15)17(27)12-29-19-23-18-16(11-22-26(18)20(28)24-19)13-6-8-14(21)9-7-13/h6-9,11,15H,2-5,10,12H2,1H3,(H,23,24,28)/t15-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 415.49 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-8-(4-fluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 135915915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).