ethyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]pentanoate

C20H23ClFN3O6 — CID 144704797

IUPACethyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]pentanoate
SMILESCCCC(Oc1cc(F)c(-c2c(Cl)n3n(c2=O)CCCC3)cc1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C20H23ClFN3O6/c1-3-7-15(20(27)30-4-2)31-16-11-13(22)12(10-14(16)25(28)29)17-18(21)23-8-5-6-9-24(23)19(17)26/h10-11,15H,3-9H2,1-2H3
InChIKeyGMYQJXQNDLZVBM-UHFFFAOYSA-N
MW455.87 g/mol
LogP3.92
Rot. Bonds8

About ethyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]pentanoate

ethyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]pentanoate (PubChem CID 144704797) has the molecular formula C20H23ClFN3O6 and a molecular weight of 455.87 g/mol. Its IUPAC name is ethyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]pentanoate.

Molecular Properties

Compound Nameethyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]pentanoate
PubChem CID144704797
Molecular FormulaC20H23ClFN3O6
Molecular Weight455.87 g/mol
Exact Mass455.13
IUPAC Nameethyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]pentanoate
SMILESCCCC(Oc1cc(F)c(-c2c(Cl)n3n(c2=O)CCCC3)cc1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C20H23ClFN3O6/c1-3-7-15(20(27)30-4-2)31-16-11-13(22)12(10-14(16)25(28)29)17-18(21)23-8-5-6-9-24(23)19(17)26/h10-11,15H,3-9H2,1-2H3
InChIKeyGMYQJXQNDLZVBM-UHFFFAOYSA-N
XLogP3.92
TPSA105.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.87
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]-2-methoxyacetate
CID 90429632
2-(5-but-3-yn-2-yloxy-2-fluoro-4-nitrophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 160638643
1-chloro-2-(2,5-difluoro-4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90429708
propyl (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate
CID 90434408
1-chloro-2-(4-chloro-2-fluoro-5-hydroxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;propan-2-yl (E)-4-[2-chloro-5-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate
CID 159952505
2-(5-but-3-yn-2-yloxy-2,4-difluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434569
ethyl 2-(5-chloro-2-nitrophenoxy)butanoate
CID 64662459
ethyl 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]butanoate
CID 70169451
2-(5-but-2-ynoxy-2,4-difluorophenyl)-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434562
methyl 2-(4,5-dichloro-2-nitrophenoxy)hexanoate
CID 107499202
1-chloro-2-[4-chloro-2-fluoro-5-(hydroperoxyamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434608
1-chloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;diazinane;ethyl 3,3-dichloro-2-[4-chloro-2-fluoro-5-(4-fluoro-2-methoxyphenoxy)phenyl]prop-2-enoate
CID 161239438

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]pentanoate?
The IUPAC name of ethyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]pentanoate (CID 144704797) is ethyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]pentanoate.
What is the SMILES notation for ethyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]pentanoate?
The canonical SMILES for ethyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]pentanoate is CCCC(Oc1cc(F)c(-c2c(Cl)n3n(c2=O)CCCC3)cc1[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of ethyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]pentanoate?
The InChIKey is GMYQJXQNDLZVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O6/c1-3-7-15(20(27)30-4-2)31-16-11-13(22)12(10-14(16)25(28)29)17-18(21)23-8-5-6-9-24(23)19(17)26/h10-11,15H,3-9H2,1-2H3.
What are the key properties of ethyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]pentanoate?
ethyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]pentanoate has a molecular weight of 455.87 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]pentanoate is sourced from PubChem (CID 144704797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).