(8R)-8-[(S)-(3,4-diethynyl-4H-pyrazol-1-ium-1-yl)-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione

C22H18N5O3+ — CID 140739359

IUPAC(8R)-8-[(S)-(3,4-diethynyl-4H-pyrazol-1-ium-1-yl)-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
SMILESC#CC1=N[N+]([C@@H](c2ccccc2)[C@H]2CN(C)C(=O)c3c(O)c(=O)cnn32)=CC1C#C
InChIInChI=1S/C22H17N5O3/c1-4-14-12-26(24-16(14)5-2)19(15-9-7-6-8-10-15)17-13-25(3)22(30)20-21(29)18(28)11-23-27(17)20/h1-2,6-12,14,17,19H,13H2,3H3/p+1/t14?,17-,19+/m1/s1
InChIKeyGLPXMZKZMBHWMW-VNTLTUIWSA-O
MW400.42 g/mol
LogP0.65
Rot. Bonds3

About (8R)-8-[(S)-(3,4-diethynyl-4H-pyrazol-1-ium-1-yl)-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione

(8R)-8-[(S)-(3,4-diethynyl-4H-pyrazol-1-ium-1-yl)-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione (PubChem CID 140739359) has the molecular formula C22H18N5O3+ and a molecular weight of 400.42 g/mol. Its IUPAC name is (8R)-8-[(S)-(3,4-diethynyl-4H-pyrazol-1-ium-1-yl)-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione.

Molecular Properties

Compound Name(8R)-8-[(S)-(3,4-diethynyl-4H-pyrazol-1-ium-1-yl)-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
PubChem CID140739359
Molecular FormulaC22H18N5O3+
Molecular Weight400.42 g/mol
Exact Mass400.14
IUPAC Name(8R)-8-[(S)-(3,4-diethynyl-4H-pyrazol-1-ium-1-yl)-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
SMILESC#CC1=N[N+]([C@@H](c2ccccc2)[C@H]2CN(C)C(=O)c3c(O)c(=O)cnn32)=CC1C#C
InChIInChI=1S/C22H17N5O3/c1-4-14-12-26(24-16(14)5-2)19(15-9-7-6-8-10-15)17-13-25(3)22(30)20-21(29)18(28)11-23-27(17)20/h1-2,6-12,14,17,19H,13H2,3H3/p+1/t14?,17-,19+/m1/s1
InChIKeyGLPXMZKZMBHWMW-VNTLTUIWSA-O
XLogP0.65
TPSA90.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8R)-8-[(S)-(3,4-diethynyl-4H-pyrazol-1-ium-1-yl)-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione?
The IUPAC name of (8R)-8-[(S)-(3,4-diethynyl-4H-pyrazol-1-ium-1-yl)-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione (CID 140739359) is (8R)-8-[(S)-(3,4-diethynyl-4H-pyrazol-1-ium-1-yl)-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione.
What is the SMILES notation for (8R)-8-[(S)-(3,4-diethynyl-4H-pyrazol-1-ium-1-yl)-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione?
The canonical SMILES for (8R)-8-[(S)-(3,4-diethynyl-4H-pyrazol-1-ium-1-yl)-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione is C#CC1=N[N+]([C@@H](c2ccccc2)[C@H]2CN(C)C(=O)c3c(O)c(=O)cnn32)=CC1C#C.
What is the InChIKey of (8R)-8-[(S)-(3,4-diethynyl-4H-pyrazol-1-ium-1-yl)-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione?
The InChIKey is GLPXMZKZMBHWMW-VNTLTUIWSA-O. The full InChI is InChI=1S/C22H17N5O3/c1-4-14-12-26(24-16(14)5-2)19(15-9-7-6-8-10-15)17-13-25(3)22(30)20-21(29)18(28)11-23-27(17)20/h1-2,6-12,14,17,19H,13H2,3H3/p+1/t14?,17-,19+/m1/s1.
What are the key properties of (8R)-8-[(S)-(3,4-diethynyl-4H-pyrazol-1-ium-1-yl)-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione?
(8R)-8-[(S)-(3,4-diethynyl-4H-pyrazol-1-ium-1-yl)-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione has a molecular weight of 400.42 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-[(S)-(3,4-diethynyl-4H-pyrazol-1-ium-1-yl)-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione is sourced from PubChem (CID 140739359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).