1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-[2-(2-methylidenebut-3-enyl)hydrazinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

C19H23N7OS — CID 155207149

IUPAC1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-[2-(2-methylidenebut-3-enyl)hydrazinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CC(=C)CNNc1ncc2c(=O)n(C(C)C)n(-c3csc(C4CC4)n3)c2n1
InChIInChI=1S/C19H23N7OS/c1-5-12(4)8-21-24-19-20-9-14-16(23-19)26(25(11(2)3)18(14)27)15-10-28-17(22-15)13-6-7-13/h5,9-11,13,21H,1,4,6-8H2,2-3H3,(H,20,23,24)
InChIKeyJPERETWGDQNYRZ-UHFFFAOYSA-N
MW397.51 g/mol
LogP3.16
Rot. Bonds8

About 1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-[2-(2-methylidenebut-3-enyl)hydrazinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one

1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-[2-(2-methylidenebut-3-enyl)hydrazinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 155207149) has the molecular formula C19H23N7OS and a molecular weight of 397.51 g/mol. Its IUPAC name is 1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-[2-(2-methylidenebut-3-enyl)hydrazinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-[2-(2-methylidenebut-3-enyl)hydrazinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
PubChem CID155207149
Molecular FormulaC19H23N7OS
Molecular Weight397.51 g/mol
Exact Mass397.17
IUPAC Name1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-[2-(2-methylidenebut-3-enyl)hydrazinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CC(=C)CNNc1ncc2c(=O)n(C(C)C)n(-c3csc(C4CC4)n3)c2n1
InChIInChI=1S/C19H23N7OS/c1-5-12(4)8-21-24-19-20-9-14-16(23-19)26(25(11(2)3)18(14)27)15-10-28-17(22-15)13-6-7-13/h5,9-11,13,21H,1,4,6-8H2,2-3H3,(H,20,23,24)
InChIKeyJPERETWGDQNYRZ-UHFFFAOYSA-N
XLogP3.16
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-[2-(2-methylidenebut-3-enyl)hydrazinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-[2-(2-methylidenebut-3-enyl)hydrazinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 155207149) is 1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-[2-(2-methylidenebut-3-enyl)hydrazinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-[2-(2-methylidenebut-3-enyl)hydrazinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-[2-(2-methylidenebut-3-enyl)hydrazinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is C=CC(=C)CNNc1ncc2c(=O)n(C(C)C)n(-c3csc(C4CC4)n3)c2n1.
What is the InChIKey of 1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-[2-(2-methylidenebut-3-enyl)hydrazinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is JPERETWGDQNYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7OS/c1-5-12(4)8-21-24-19-20-9-14-16(23-19)26(25(11(2)3)18(14)27)15-10-28-17(22-15)13-6-7-13/h5,9-11,13,21H,1,4,6-8H2,2-3H3,(H,20,23,24).
What are the key properties of 1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-[2-(2-methylidenebut-3-enyl)hydrazinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one?
1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-[2-(2-methylidenebut-3-enyl)hydrazinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 397.51 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropyl-1,3-thiazol-4-yl)-6-[2-(2-methylidenebut-3-enyl)hydrazinyl]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 155207149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).