methyl 4-(6-aminopyridazin-3-yl)-3,4-dihydroxybutanoate

C9H13N3O4 — CID 171895108

IUPACmethyl 4-(6-aminopyridazin-3-yl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(N)nn1
InChIInChI=1S/C9H13N3O4/c1-16-8(14)4-6(13)9(15)5-2-3-7(10)12-11-5/h2-3,6,9,13,15H,4H2,1H3,(H2,10,12)
InChIKeyPZFYCQVWNNVFRO-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.98
Rot. Bonds4

About methyl 4-(6-aminopyridazin-3-yl)-3,4-dihydroxybutanoate

methyl 4-(6-aminopyridazin-3-yl)-3,4-dihydroxybutanoate (PubChem CID 171895108) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is methyl 4-(6-aminopyridazin-3-yl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(6-aminopyridazin-3-yl)-3,4-dihydroxybutanoate
PubChem CID171895108
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Namemethyl 4-(6-aminopyridazin-3-yl)-3,4-dihydroxybutanoate
SMILESCOC(=O)CC(O)C(O)c1ccc(N)nn1
InChIInChI=1S/C9H13N3O4/c1-16-8(14)4-6(13)9(15)5-2-3-7(10)12-11-5/h2-3,6,9,13,15H,4H2,1H3,(H2,10,12)
InChIKeyPZFYCQVWNNVFRO-UHFFFAOYSA-N
XLogP-0.98
TPSA118.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

CID 175078662
CID 175078662
CID 170823434
CID 170823434
CID 170823498
CID 170823498
CID 171863528
CID 171863528
CID 171863593
CID 171863593
CID 171865566
CID 171865566
CID 171865629
CID 171865629
CID 171867681
CID 171867681
CID 171871817
CID 171871817
CID 171877127
CID 171877127
CID 171877192
CID 171877192
CID 171878727
CID 171878727

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-aminopyridazin-3-yl)-3,4-dihydroxybutanoate?
The IUPAC name of methyl 4-(6-aminopyridazin-3-yl)-3,4-dihydroxybutanoate (CID 171895108) is methyl 4-(6-aminopyridazin-3-yl)-3,4-dihydroxybutanoate.
What is the SMILES notation for methyl 4-(6-aminopyridazin-3-yl)-3,4-dihydroxybutanoate?
The canonical SMILES for methyl 4-(6-aminopyridazin-3-yl)-3,4-dihydroxybutanoate is COC(=O)CC(O)C(O)c1ccc(N)nn1.
What is the InChIKey of methyl 4-(6-aminopyridazin-3-yl)-3,4-dihydroxybutanoate?
The InChIKey is PZFYCQVWNNVFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-16-8(14)4-6(13)9(15)5-2-3-7(10)12-11-5/h2-3,6,9,13,15H,4H2,1H3,(H2,10,12).
What are the key properties of methyl 4-(6-aminopyridazin-3-yl)-3,4-dihydroxybutanoate?
methyl 4-(6-aminopyridazin-3-yl)-3,4-dihydroxybutanoate has a molecular weight of 227.22 g/mol, XLogP of -0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-aminopyridazin-3-yl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171895108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).