2-[1-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]acetic acid

C12H17N3O3 — CID 114398022

IUPAC2-[1-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]acetic acid
SMILESCN(C)c1cnn(CC2(CC(=O)O)CC2)c(=O)c1
InChIInChI=1S/C12H17N3O3/c1-14(2)9-5-10(16)15(13-7-9)8-12(3-4-12)6-11(17)18/h5,7H,3-4,6,8H2,1-2H3,(H,17,18)
InChIKeyLFQJUEQOSODOQY-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.56
Rot. Bonds5

About 2-[1-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]acetic acid

2-[1-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]acetic acid (PubChem CID 114398022) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[1-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]acetic acid
PubChem CID114398022
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[1-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]acetic acid
SMILESCN(C)c1cnn(CC2(CC(=O)O)CC2)c(=O)c1
InChIInChI=1S/C12H17N3O3/c1-14(2)9-5-10(16)15(13-7-9)8-12(3-4-12)6-11(17)18/h5,7H,3-4,6,8H2,1-2H3,(H,17,18)
InChIKeyLFQJUEQOSODOQY-UHFFFAOYSA-N
XLogP0.56
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]acetic acid (CID 114398022) is 2-[1-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]acetic acid is CN(C)c1cnn(CC2(CC(=O)O)CC2)c(=O)c1.
What is the InChIKey of 2-[1-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]acetic acid?
The InChIKey is LFQJUEQOSODOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-14(2)9-5-10(16)15(13-7-9)8-12(3-4-12)6-11(17)18/h5,7H,3-4,6,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]acetic acid?
2-[1-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]acetic acid has a molecular weight of 251.29 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(dimethylamino)-6-oxopyridazin-1-yl]methyl]cyclopropyl]acetic acid is sourced from PubChem (CID 114398022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).