3-(3-chloro-5-methyl-6,7-dihydropyrrolo[2,3-c]pyridazin-5-yl)azetidine-1-carboxylic acid

C11H13ClN4O2 — CID 175932733

IUPAC3-(3-chloro-5-methyl-6,7-dihydropyrrolo[2,3-c]pyridazin-5-yl)azetidine-1-carboxylic acid
SMILESCC1(C2CN(C(=O)O)C2)CNc2nnc(Cl)cc21
InChIInChI=1S/C11H13ClN4O2/c1-11(6-3-16(4-6)10(17)18)5-13-9-7(11)2-8(12)14-15-9/h2,6H,3-5H2,1H3,(H,13,15)(H,17,18)
InChIKeyRKQDVQNAGJVNIZ-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.42
Rot. Bonds1

About 3-(3-chloro-5-methyl-6,7-dihydropyrrolo[2,3-c]pyridazin-5-yl)azetidine-1-carboxylic acid

3-(3-chloro-5-methyl-6,7-dihydropyrrolo[2,3-c]pyridazin-5-yl)azetidine-1-carboxylic acid (PubChem CID 175932733) has the molecular formula C11H13ClN4O2 and a molecular weight of 268.70 g/mol. Its IUPAC name is 3-(3-chloro-5-methyl-6,7-dihydropyrrolo[2,3-c]pyridazin-5-yl)azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-chloro-5-methyl-6,7-dihydropyrrolo[2,3-c]pyridazin-5-yl)azetidine-1-carboxylic acid
PubChem CID175932733
Molecular FormulaC11H13ClN4O2
Molecular Weight268.70 g/mol
Exact Mass268.07
IUPAC Name3-(3-chloro-5-methyl-6,7-dihydropyrrolo[2,3-c]pyridazin-5-yl)azetidine-1-carboxylic acid
SMILESCC1(C2CN(C(=O)O)C2)CNc2nnc(Cl)cc21
InChIInChI=1S/C11H13ClN4O2/c1-11(6-3-16(4-6)10(17)18)5-13-9-7(11)2-8(12)14-15-9/h2,6H,3-5H2,1H3,(H,13,15)(H,17,18)
InChIKeyRKQDVQNAGJVNIZ-UHFFFAOYSA-N
XLogP1.42
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-methyl-6,7-dihydropyrrolo[2,3-c]pyridazin-5-yl)azetidine-1-carboxylic acid?
The IUPAC name of 3-(3-chloro-5-methyl-6,7-dihydropyrrolo[2,3-c]pyridazin-5-yl)azetidine-1-carboxylic acid (CID 175932733) is 3-(3-chloro-5-methyl-6,7-dihydropyrrolo[2,3-c]pyridazin-5-yl)azetidine-1-carboxylic acid.
What is the SMILES notation for 3-(3-chloro-5-methyl-6,7-dihydropyrrolo[2,3-c]pyridazin-5-yl)azetidine-1-carboxylic acid?
The canonical SMILES for 3-(3-chloro-5-methyl-6,7-dihydropyrrolo[2,3-c]pyridazin-5-yl)azetidine-1-carboxylic acid is CC1(C2CN(C(=O)O)C2)CNc2nnc(Cl)cc21.
What is the InChIKey of 3-(3-chloro-5-methyl-6,7-dihydropyrrolo[2,3-c]pyridazin-5-yl)azetidine-1-carboxylic acid?
The InChIKey is RKQDVQNAGJVNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2/c1-11(6-3-16(4-6)10(17)18)5-13-9-7(11)2-8(12)14-15-9/h2,6H,3-5H2,1H3,(H,13,15)(H,17,18).
What are the key properties of 3-(3-chloro-5-methyl-6,7-dihydropyrrolo[2,3-c]pyridazin-5-yl)azetidine-1-carboxylic acid?
3-(3-chloro-5-methyl-6,7-dihydropyrrolo[2,3-c]pyridazin-5-yl)azetidine-1-carboxylic acid has a molecular weight of 268.70 g/mol, XLogP of 1.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-methyl-6,7-dihydropyrrolo[2,3-c]pyridazin-5-yl)azetidine-1-carboxylic acid is sourced from PubChem (CID 175932733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).