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

C17H17ClFN3O7 — CID 90429632

IUPACmethyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]-2-methoxyacetate
SMILESCOC(=O)C(OC)Oc1cc(F)c(-c2c(Cl)n3n(c2=O)CCCC3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17ClFN3O7/c1-27-16(24)17(28-2)29-12-8-10(19)9(7-11(12)22(25)26)13-14(18)20-5-3-4-6-21(20)15(13)23/h7-8,17H,3-6H2,1-2H3
InChIKeyOVVJTSYDHOPYKD-UHFFFAOYSA-N
MW429.79 g/mol
LogP2.34
Rot. Bonds6

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

methyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]-2-methoxyacetate (PubChem CID 90429632) has the molecular formula C17H17ClFN3O7 and a molecular weight of 429.79 g/mol. Its IUPAC name is methyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]-2-methoxyacetate.

Molecular Properties

Compound Namemethyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]-2-methoxyacetate
PubChem CID90429632
Molecular FormulaC17H17ClFN3O7
Molecular Weight429.79 g/mol
Exact Mass429.07
IUPAC Namemethyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]-2-methoxyacetate
SMILESCOC(=O)C(OC)Oc1cc(F)c(-c2c(Cl)n3n(c2=O)CCCC3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17ClFN3O7/c1-27-16(24)17(28-2)29-12-8-10(19)9(7-11(12)22(25)26)13-14(18)20-5-3-4-6-21(20)15(13)23/h7-8,17H,3-6H2,1-2H3
InChIKeyOVVJTSYDHOPYKD-UHFFFAOYSA-N
XLogP2.34
TPSA114.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.79
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
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
2-[4-amino-2-fluoro-5-(prop-2-ynylamino)phenyl]-1-chloro-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one;1-chloro-2-[2-fluoro-4-nitro-5-(prop-2-ynylamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 158923856
1-chloro-2-[4-chloro-2-fluoro-5-(hydroperoxyamino)phenyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
CID 90434608
methyl 1-[5-fluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]cyclopropane-1-carboxylate
CID 169031252
6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
CID 90429779
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361
1-(difluoromethoxy)-4,5-difluoro-2-nitrobenzene
CID 118835888
methyl 2-(4,5-dichloro-2-nitrophenoxy)hexanoate
CID 107499202
dimethyl 2-(2-chloro-5-fluoro-4-nitrophenyl)propanedioate
CID 15390180
methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate
CID 15644610

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]-2-methoxyacetate?
The IUPAC name of 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) is methyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]-2-methoxyacetate.
What is the SMILES notation for methyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]-2-methoxyacetate?
The canonical SMILES for methyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]-2-methoxyacetate is COC(=O)C(OC)Oc1cc(F)c(-c2c(Cl)n3n(c2=O)CCCC3)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]-2-methoxyacetate?
The InChIKey is OVVJTSYDHOPYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O7/c1-27-16(24)17(28-2)29-12-8-10(19)9(7-11(12)22(25)26)13-14(18)20-5-3-4-6-21(20)15(13)23/h7-8,17H,3-6H2,1-2H3.
What are the key properties of methyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]-2-methoxyacetate?
methyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]-2-methoxyacetate has a molecular weight of 429.79 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-5-fluoro-2-nitrophenoxy]-2-methoxyacetate is sourced from PubChem (CID 90429632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).