3-[[3-cyano-4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-7-yl]amino]propanoic acid

C18H20N6O3 — CID 54759704

IUPAC3-[[3-cyano-4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-7-yl]amino]propanoic acid
SMILESCCOC(C)n1cc(-c2c(C#N)cnn3c(NCCC(=O)O)ccc23)cn1
InChIInChI=1S/C18H20N6O3/c1-3-27-12(2)23-11-14(10-21-23)18-13(8-19)9-22-24-15(18)4-5-16(24)20-7-6-17(25)26/h4-5,9-12,20H,3,6-7H2,1-2H3,(H,25,26)
InChIKeyGCFBTGCARHXDNV-UHFFFAOYSA-N
MW368.40 g/mol
LogP2.51
Rot. Bonds8

About 3-[[3-cyano-4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-7-yl]amino]propanoic acid

3-[[3-cyano-4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-7-yl]amino]propanoic acid (PubChem CID 54759704) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is 3-[[3-cyano-4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-7-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-cyano-4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-7-yl]amino]propanoic acid
PubChem CID54759704
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name3-[[3-cyano-4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-7-yl]amino]propanoic acid
SMILESCCOC(C)n1cc(-c2c(C#N)cnn3c(NCCC(=O)O)ccc23)cn1
InChIInChI=1S/C18H20N6O3/c1-3-27-12(2)23-11-14(10-21-23)18-13(8-19)9-22-24-15(18)4-5-16(24)20-7-6-17(25)26/h4-5,9-12,20H,3,6-7H2,1-2H3,(H,25,26)
InChIKeyGCFBTGCARHXDNV-UHFFFAOYSA-N
XLogP2.51
TPSA117.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-7-yl]amino]propanoic acid?
The IUPAC name of 3-[[3-cyano-4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-7-yl]amino]propanoic acid (CID 54759704) is 3-[[3-cyano-4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-7-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-cyano-4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-7-yl]amino]propanoic acid?
The canonical SMILES for 3-[[3-cyano-4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-7-yl]amino]propanoic acid is CCOC(C)n1cc(-c2c(C#N)cnn3c(NCCC(=O)O)ccc23)cn1.
What is the InChIKey of 3-[[3-cyano-4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-7-yl]amino]propanoic acid?
The InChIKey is GCFBTGCARHXDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-3-27-12(2)23-11-14(10-21-23)18-13(8-19)9-22-24-15(18)4-5-16(24)20-7-6-17(25)26/h4-5,9-12,20H,3,6-7H2,1-2H3,(H,25,26).
What are the key properties of 3-[[3-cyano-4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-7-yl]amino]propanoic acid?
3-[[3-cyano-4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-7-yl]amino]propanoic acid has a molecular weight of 368.40 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyano-4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-7-yl]amino]propanoic acid is sourced from PubChem (CID 54759704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).