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

C20H15ClN4O6 — CID 134959250

IUPACethyl 3-amino-1-(4-chloro-3-nitrophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
SMILESCCOC(=O)C1=C(N)n2c(=O)c3ccccc3c(=O)n2C1c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H15ClN4O6/c1-2-31-20(28)15-16(10-7-8-13(21)14(9-10)25(29)30)23-18(26)11-5-3-4-6-12(11)19(27)24(23)17(15)22/h3-9,16H,2,22H2,1H3
InChIKeyDBTZPFOJPOQTBN-UHFFFAOYSA-N
MW442.82 g/mol
LogP2.02
Rot. Bonds4

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

ethyl 3-amino-1-(4-chloro-3-nitrophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate (PubChem CID 134959250) has the molecular formula C20H15ClN4O6 and a molecular weight of 442.82 g/mol. Its IUPAC name is ethyl 3-amino-1-(4-chloro-3-nitrophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-(4-chloro-3-nitrophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
PubChem CID134959250
Molecular FormulaC20H15ClN4O6
Molecular Weight442.82 g/mol
Exact Mass442.07
IUPAC Nameethyl 3-amino-1-(4-chloro-3-nitrophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
SMILESCCOC(=O)C1=C(N)n2c(=O)c3ccccc3c(=O)n2C1c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H15ClN4O6/c1-2-31-20(28)15-16(10-7-8-13(21)14(9-10)25(29)30)23-18(26)11-5-3-4-6-12(11)19(27)24(23)17(15)22/h3-9,16H,2,22H2,1H3
InChIKeyDBTZPFOJPOQTBN-UHFFFAOYSA-N
XLogP2.02
TPSA139.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.82
LogP ≤ 52.02
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-chloro-3-nitrophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
The IUPAC name of ethyl 3-amino-1-(4-chloro-3-nitrophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate (CID 134959250) is ethyl 3-amino-1-(4-chloro-3-nitrophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-(4-chloro-3-nitrophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
The canonical SMILES for ethyl 3-amino-1-(4-chloro-3-nitrophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate is CCOC(=O)C1=C(N)n2c(=O)c3ccccc3c(=O)n2C1c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-amino-1-(4-chloro-3-nitrophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
The InChIKey is DBTZPFOJPOQTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O6/c1-2-31-20(28)15-16(10-7-8-13(21)14(9-10)25(29)30)23-18(26)11-5-3-4-6-12(11)19(27)24(23)17(15)22/h3-9,16H,2,22H2,1H3.
What are the key properties of ethyl 3-amino-1-(4-chloro-3-nitrophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
ethyl 3-amino-1-(4-chloro-3-nitrophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate has a molecular weight of 442.82 g/mol, XLogP of 2.02, 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-chloro-3-nitrophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate is sourced from PubChem (CID 134959250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).