ethyl 3-amino-1-(4-methylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate

C21H19N3O4 — CID 102523889

IUPACethyl 3-amino-1-(4-methylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
SMILESCCOC(=O)C1=C(N)n2c(=O)c3ccccc3c(=O)n2C1c1ccc(C)cc1
InChIInChI=1S/C21H19N3O4/c1-3-28-21(27)16-17(13-10-8-12(2)9-11-13)23-19(25)14-6-4-5-7-15(14)20(26)24(23)18(16)22/h4-11,17H,3,22H2,1-2H3
InChIKeyGMZNEFRFBJNHSW-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.77
Rot. Bonds3

About ethyl 3-amino-1-(4-methylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate

ethyl 3-amino-1-(4-methylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate (PubChem CID 102523889) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is ethyl 3-amino-1-(4-methylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-(4-methylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
PubChem CID102523889
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Nameethyl 3-amino-1-(4-methylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
SMILESCCOC(=O)C1=C(N)n2c(=O)c3ccccc3c(=O)n2C1c1ccc(C)cc1
InChIInChI=1S/C21H19N3O4/c1-3-28-21(27)16-17(13-10-8-12(2)9-11-13)23-19(25)14-6-4-5-7-15(14)20(26)24(23)18(16)22/h4-11,17H,3,22H2,1-2H3
InChIKeyGMZNEFRFBJNHSW-UHFFFAOYSA-N
XLogP1.77
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-(4-methylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
The IUPAC name of ethyl 3-amino-1-(4-methylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate (CID 102523889) is ethyl 3-amino-1-(4-methylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-(4-methylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
The canonical SMILES for ethyl 3-amino-1-(4-methylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate is CCOC(=O)C1=C(N)n2c(=O)c3ccccc3c(=O)n2C1c1ccc(C)cc1.
What is the InChIKey of ethyl 3-amino-1-(4-methylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
The InChIKey is GMZNEFRFBJNHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-3-28-21(27)16-17(13-10-8-12(2)9-11-13)23-19(25)14-6-4-5-7-15(14)20(26)24(23)18(16)22/h4-11,17H,3,22H2,1-2H3.
What are the key properties of ethyl 3-amino-1-(4-methylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
ethyl 3-amino-1-(4-methylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-(4-methylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate is sourced from PubChem (CID 102523889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).