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

C26H26N4O4 — CID 132507838

IUPACethyl 3-amino-1-(1-butylindol-2-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
SMILESCCCCn1c(C2C(C(=O)OCC)=C(N)n3c(=O)c4ccccc4c(=O)n32)cc2ccccc21
InChIInChI=1S/C26H26N4O4/c1-3-5-14-28-19-13-9-6-10-16(19)15-20(28)22-21(26(33)34-4-2)23(27)30-25(32)18-12-8-7-11-17(18)24(31)29(22)30/h6-13,15,22H,3-5,14,27H2,1-2H3
InChIKeyJIBGGJAPEXYLCY-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.21
Rot. Bonds6

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

ethyl 3-amino-1-(1-butylindol-2-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate (PubChem CID 132507838) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is ethyl 3-amino-1-(1-butylindol-2-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-(1-butylindol-2-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
PubChem CID132507838
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Nameethyl 3-amino-1-(1-butylindol-2-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
SMILESCCCCn1c(C2C(C(=O)OCC)=C(N)n3c(=O)c4ccccc4c(=O)n32)cc2ccccc21
InChIInChI=1S/C26H26N4O4/c1-3-5-14-28-19-13-9-6-10-16(19)15-20(28)22-21(26(33)34-4-2)23(27)30-25(32)18-12-8-7-11-17(18)24(31)29(22)30/h6-13,15,22H,3-5,14,27H2,1-2H3
InChIKeyJIBGGJAPEXYLCY-UHFFFAOYSA-N
XLogP3.21
TPSA101.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-(1-butylindol-2-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
The IUPAC name of ethyl 3-amino-1-(1-butylindol-2-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate (CID 132507838) is ethyl 3-amino-1-(1-butylindol-2-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-(1-butylindol-2-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
The canonical SMILES for ethyl 3-amino-1-(1-butylindol-2-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate is CCCCn1c(C2C(C(=O)OCC)=C(N)n3c(=O)c4ccccc4c(=O)n32)cc2ccccc21.
What is the InChIKey of ethyl 3-amino-1-(1-butylindol-2-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
The InChIKey is JIBGGJAPEXYLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-3-5-14-28-19-13-9-6-10-16(19)15-20(28)22-21(26(33)34-4-2)23(27)30-25(32)18-12-8-7-11-17(18)24(31)29(22)30/h6-13,15,22H,3-5,14,27H2,1-2H3.
What are the key properties of ethyl 3-amino-1-(1-butylindol-2-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
ethyl 3-amino-1-(1-butylindol-2-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate has a molecular weight of 458.52 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-(1-butylindol-2-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate is sourced from PubChem (CID 132507838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).