7-methyl-2-prop-2-ynylsulfanyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C20H19N5O2S — CID 171806950

IUPAC7-methyl-2-prop-2-ynylsulfanyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESC#CCSc1nc2c(-c3ccc(C(=O)N4CCCC4)cc3)c(C)nn2c(=O)[nH]1
InChIInChI=1S/C20H19N5O2S/c1-3-12-28-19-21-17-16(13(2)23-25(17)20(27)22-19)14-6-8-15(9-7-14)18(26)24-10-4-5-11-24/h1,6-9H,4-5,10-12H2,2H3,(H,21,22,27)
InChIKeyGSPWFRDFWZFICB-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.35
Rot. Bonds4

About 7-methyl-2-prop-2-ynylsulfanyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

7-methyl-2-prop-2-ynylsulfanyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806950) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 7-methyl-2-prop-2-ynylsulfanyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name7-methyl-2-prop-2-ynylsulfanyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806950
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name7-methyl-2-prop-2-ynylsulfanyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESC#CCSc1nc2c(-c3ccc(C(=O)N4CCCC4)cc3)c(C)nn2c(=O)[nH]1
InChIInChI=1S/C20H19N5O2S/c1-3-12-28-19-21-17-16(13(2)23-25(17)20(27)22-19)14-6-8-15(9-7-14)18(26)24-10-4-5-11-24/h1,6-9H,4-5,10-12H2,2H3,(H,21,22,27)
InChIKeyGSPWFRDFWZFICB-UHFFFAOYSA-N
XLogP2.35
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

8-(4-fluorophenyl)-7-methyl-2-(2,2,3,3,3-pentafluoropropylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807004
2-[(2,2-difluorocyclopropyl)methylsulfanyl]-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807112
8-(4-chlorophenyl)-7-methyl-2-(pyridin-3-ylmethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949765
8-(4-chlorophenyl)-7-methyl-2-(1-phenylethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949750
2-[(2,4-dichlorophenyl)methylsulfanyl]-7-methyl-8-phenyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949694
7-methyl-8-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 136949687
(4-methylphenyl)-pyrrolidin-1-ylmethanone;propane
CID 143994279
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 53015117
3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-piperidin-1-ylpropan-1-one
CID 20863056
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-piperidin-1-ylmethanone
CID 53004915
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-prop-2-ynylsulfanyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 7-methyl-2-prop-2-ynylsulfanyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806950) is 7-methyl-2-prop-2-ynylsulfanyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 7-methyl-2-prop-2-ynylsulfanyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 7-methyl-2-prop-2-ynylsulfanyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is C#CCSc1nc2c(-c3ccc(C(=O)N4CCCC4)cc3)c(C)nn2c(=O)[nH]1.
What is the InChIKey of 7-methyl-2-prop-2-ynylsulfanyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is GSPWFRDFWZFICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-3-12-28-19-21-17-16(13(2)23-25(17)20(27)22-19)14-6-8-15(9-7-14)18(26)24-10-4-5-11-24/h1,6-9H,4-5,10-12H2,2H3,(H,21,22,27).
What are the key properties of 7-methyl-2-prop-2-ynylsulfanyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
7-methyl-2-prop-2-ynylsulfanyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 393.47 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-prop-2-ynylsulfanyl-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).