2-[[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]amino]oxyacetic acid

C25H23N5O4 — CID 57267898

IUPAC2-[[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]amino]oxyacetic acid
SMILESO=C(O)CONC1=C(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)CCCC1
InChIInChI=1S/C25H23N5O4/c31-22-14-13-19(26-30(22)20-11-5-4-10-18(20)28-34-16-23(32)33)24-21-12-6-7-15-29(21)27-25(24)17-8-2-1-3-9-17/h1-3,6-9,12-15,28H,4-5,10-11,16H2,(H,32,33)
InChIKeyVEHBWTZRFIUSSJ-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.57
Rot. Bonds7

About 2-[[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]amino]oxyacetic acid

2-[[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]amino]oxyacetic acid (PubChem CID 57267898) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-[[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]amino]oxyacetic acid
PubChem CID57267898
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Name2-[[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]amino]oxyacetic acid
SMILESO=C(O)CONC1=C(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)CCCC1
InChIInChI=1S/C25H23N5O4/c31-22-14-13-19(26-30(22)20-11-5-4-10-18(20)28-34-16-23(32)33)24-21-12-6-7-15-29(21)27-25(24)17-8-2-1-3-9-17/h1-3,6-9,12-15,28H,4-5,10-11,16H2,(H,32,33)
InChIKeyVEHBWTZRFIUSSJ-UHFFFAOYSA-N
XLogP3.57
TPSA110.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(methoxyamino)cyclohexen-1-yl]-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one
CID 57299881
2-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohepten-1-yl]acetic acid
CID 15522349
3-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]propanoic acid
CID 22629171
4-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]butanamide
CID 22629193
ethyl 2-[4-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]butanoylamino]acetate
CID 22629256
methyl 3-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]propanoate
CID 10499639
3-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]propanoic acid
CID 10784740
2-(2-oxocycloheptyl)-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one
CID 22629190
2-[(1R,2S)-2-hydroxycyclohexyl]-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one
CID 54253143
2-(2,6-dichlorophenyl)-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one
CID 11690584
ethyl 2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]acetate
CID 11068777
N-ethyl-2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]acetamide
CID 11100793

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]amino]oxyacetic acid?
The IUPAC name of 2-[[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]amino]oxyacetic acid (CID 57267898) is 2-[[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]amino]oxyacetic acid.
What is the SMILES notation for 2-[[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]amino]oxyacetic acid?
The canonical SMILES for 2-[[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]amino]oxyacetic acid is O=C(O)CONC1=C(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)CCCC1.
What is the InChIKey of 2-[[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]amino]oxyacetic acid?
The InChIKey is VEHBWTZRFIUSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c31-22-14-13-19(26-30(22)20-11-5-4-10-18(20)28-34-16-23(32)33)24-21-12-6-7-15-29(21)27-25(24)17-8-2-1-3-9-17/h1-3,6-9,12-15,28H,4-5,10-11,16H2,(H,32,33).
What are the key properties of 2-[[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]amino]oxyacetic acid?
2-[[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]amino]oxyacetic acid has a molecular weight of 457.49 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]amino]oxyacetic acid is sourced from PubChem (CID 57267898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).