3-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoic acid

C16H12ClN3O2 — CID 167436342

IUPAC3-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoic acid
SMILESO=C(O)c1cccc([C@H]2C[C@@H]2c2cc(Cl)nn3ccnc23)c1
InChIInChI=1S/C16H12ClN3O2/c17-14-8-13(15-18-4-5-20(15)19-14)12-7-11(12)9-2-1-3-10(6-9)16(21)22/h1-6,8,11-12H,7H2,(H,21,22)/t11-,12+/m1/s1
InChIKeyCTLUAGQHALQIED-NEPJUHHUSA-N
MW313.74 g/mol
LogP3.35
Rot. Bonds3

About 3-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoic acid

3-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoic acid (PubChem CID 167436342) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is 3-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoic acid.

Molecular Properties

Compound Name3-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoic acid
PubChem CID167436342
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Name3-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoic acid
SMILESO=C(O)c1cccc([C@H]2C[C@@H]2c2cc(Cl)nn3ccnc23)c1
InChIInChI=1S/C16H12ClN3O2/c17-14-8-13(15-18-4-5-20(15)19-14)12-7-11(12)9-2-1-3-10(6-9)16(21)22/h1-6,8,11-12H,7H2,(H,21,22)/t11-,12+/m1/s1
InChIKeyCTLUAGQHALQIED-NEPJUHHUSA-N
XLogP3.35
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoic acid with MolForge

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Related Compounds

AP-24600
CID 58945624
4-[6-(Cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 44573514
6-(3-Chlorophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600116
6-(4-Chlorophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600117
6-(6-Chloro-3-pyridinyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600939
6-[6-(6-Chloro-3-pyridinyl)-3-pyridinyl]-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600940
US10800776, Example 45
CID 132159417
US10800776, Example D45
CID 132159528
US9682980, Methyl-2-(1-(8-chloro-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)piperidin-4-yl)benzoate
CID 132471147
2-[8-Chloro-6-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzenecarboxylic acid
CID 3811294
6-(2-Chlorophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600115
4-[6-(Propylamino) imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 59379856

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoic acid?
The IUPAC name of 3-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoic acid (CID 167436342) is 3-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoic acid.
What is the SMILES notation for 3-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoic acid?
The canonical SMILES for 3-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoic acid is O=C(O)c1cccc([C@H]2C[C@@H]2c2cc(Cl)nn3ccnc23)c1.
What is the InChIKey of 3-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoic acid?
The InChIKey is CTLUAGQHALQIED-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H12ClN3O2/c17-14-8-13(15-18-4-5-20(15)19-14)12-7-11(12)9-2-1-3-10(6-9)16(21)22/h1-6,8,11-12H,7H2,(H,21,22)/t11-,12+/m1/s1.
What are the key properties of 3-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoic acid?
3-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoic acid has a molecular weight of 313.74 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]benzoic acid is sourced from PubChem (CID 167436342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).