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

C20H16N4O6 — CID 56646993

IUPACethyl 3-amino-1-(4-nitrophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
SMILESCCOC(=O)C1=C(N)n2c(=O)c3ccccc3c(=O)n2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16N4O6/c1-2-30-20(27)15-16(11-7-9-12(10-8-11)24(28)29)22-18(25)13-5-3-4-6-14(13)19(26)23(22)17(15)21/h3-10,16H,2,21H2,1H3
InChIKeyTWJZLLXPITZICZ-UHFFFAOYSA-N
MW408.37 g/mol
LogP1.36
Rot. Bonds4

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

ethyl 3-amino-1-(4-nitrophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate (PubChem CID 56646993) has the molecular formula C20H16N4O6 and a molecular weight of 408.37 g/mol. Its IUPAC name is ethyl 3-amino-1-(4-nitrophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-(4-nitrophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
PubChem CID56646993
Molecular FormulaC20H16N4O6
Molecular Weight408.37 g/mol
Exact Mass408.11
IUPAC Nameethyl 3-amino-1-(4-nitrophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
SMILESCCOC(=O)C1=C(N)n2c(=O)c3ccccc3c(=O)n2C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16N4O6/c1-2-30-20(27)15-16(11-7-9-12(10-8-11)24(28)29)22-18(25)13-5-3-4-6-14(13)19(26)23(22)17(15)21/h3-10,16H,2,21H2,1H3
InChIKeyTWJZLLXPITZICZ-UHFFFAOYSA-N
XLogP1.36
TPSA139.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-(4-nitrophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
The IUPAC name of ethyl 3-amino-1-(4-nitrophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate (CID 56646993) is ethyl 3-amino-1-(4-nitrophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-(4-nitrophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
The canonical SMILES for ethyl 3-amino-1-(4-nitrophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate is CCOC(=O)C1=C(N)n2c(=O)c3ccccc3c(=O)n2C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-amino-1-(4-nitrophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
The InChIKey is TWJZLLXPITZICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O6/c1-2-30-20(27)15-16(11-7-9-12(10-8-11)24(28)29)22-18(25)13-5-3-4-6-14(13)19(26)23(22)17(15)21/h3-10,16H,2,21H2,1H3.
What are the key properties of ethyl 3-amino-1-(4-nitrophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
ethyl 3-amino-1-(4-nitrophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate has a molecular weight of 408.37 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-(4-nitrophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate is sourced from PubChem (CID 56646993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).