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

C20H16ClN3O4 — CID 102309909

IUPACethyl 3-amino-1-(3-chlorophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
SMILESCCOC(=O)C1=C(N)n2c(=O)c3ccccc3c(=O)n2C1c1cccc(Cl)c1
InChIInChI=1S/C20H16ClN3O4/c1-2-28-20(27)15-16(11-6-5-7-12(21)10-11)23-18(25)13-8-3-4-9-14(13)19(26)24(23)17(15)22/h3-10,16H,2,22H2,1H3
InChIKeyQWPSSAVGRGVRON-UHFFFAOYSA-N
MW397.82 g/mol
LogP2.11
Rot. Bonds3

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

ethyl 3-amino-1-(3-chlorophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate (PubChem CID 102309909) has the molecular formula C20H16ClN3O4 and a molecular weight of 397.82 g/mol. Its IUPAC name is ethyl 3-amino-1-(3-chlorophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-(3-chlorophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
PubChem CID102309909
Molecular FormulaC20H16ClN3O4
Molecular Weight397.82 g/mol
Exact Mass397.08
IUPAC Nameethyl 3-amino-1-(3-chlorophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
SMILESCCOC(=O)C1=C(N)n2c(=O)c3ccccc3c(=O)n2C1c1cccc(Cl)c1
InChIInChI=1S/C20H16ClN3O4/c1-2-28-20(27)15-16(11-6-5-7-12(21)10-11)23-18(25)13-8-3-4-9-14(13)19(26)24(23)17(15)22/h3-10,16H,2,22H2,1H3
InChIKeyQWPSSAVGRGVRON-UHFFFAOYSA-N
XLogP2.11
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 52.11
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-(3-chlorophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
The IUPAC name of ethyl 3-amino-1-(3-chlorophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate (CID 102309909) is ethyl 3-amino-1-(3-chlorophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-(3-chlorophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
The canonical SMILES for ethyl 3-amino-1-(3-chlorophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate is CCOC(=O)C1=C(N)n2c(=O)c3ccccc3c(=O)n2C1c1cccc(Cl)c1.
What is the InChIKey of ethyl 3-amino-1-(3-chlorophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
The InChIKey is QWPSSAVGRGVRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4/c1-2-28-20(27)15-16(11-6-5-7-12(21)10-11)23-18(25)13-8-3-4-9-14(13)19(26)24(23)17(15)22/h3-10,16H,2,22H2,1H3.
What are the key properties of ethyl 3-amino-1-(3-chlorophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
ethyl 3-amino-1-(3-chlorophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate has a molecular weight of 397.82 g/mol, XLogP of 2.11, 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-(3-chlorophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate is sourced from PubChem (CID 102309909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).