6-chloro-4-(1-methoxyethyl)pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4-cyclopropylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethane;methanol

C29H43ClN4O6 — CID 156887209

IUPAC6-chloro-4-(1-methoxyethyl)pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4-cyclopropylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethane;methanol
SMILESCC.CC.CC.CO.COC(C)c1c(C(=O)O)cnn2cc(Cl)cc12.O=C(O)c1cnn2cccc2c1C1CC1
InChIInChI=1S/C11H11ClN2O3.C11H10N2O2.3C2H6.CH4O/c1-6(17-2)10-8(11(15)16)4-13-14-5-7(12)3-9(10)14;14-11(15)8-6-12-13-5-1-2-9(13)10(8)7-3-4-7;4*1-2/h3-6H,1-2H3,(H,15,16);1-2,5-7H,3-4H2,(H,14,15);3*1-2H3;2H,1H3
InChIKeyPELMJIPAGGWVEI-UHFFFAOYSA-N
MW579.14 g/mol
LogP6.99
Rot. Bonds5

About 6-chloro-4-(1-methoxyethyl)pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4-cyclopropylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethane;methanol

6-chloro-4-(1-methoxyethyl)pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4-cyclopropylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethane;methanol (PubChem CID 156887209) has the molecular formula C29H43ClN4O6 and a molecular weight of 579.14 g/mol. Its IUPAC name is 6-chloro-4-(1-methoxyethyl)pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4-cyclopropylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethane;methanol.

Molecular Properties

Compound Name6-chloro-4-(1-methoxyethyl)pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4-cyclopropylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethane;methanol
PubChem CID156887209
Molecular FormulaC29H43ClN4O6
Molecular Weight579.14 g/mol
Exact Mass578.29
IUPAC Name6-chloro-4-(1-methoxyethyl)pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4-cyclopropylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethane;methanol
SMILESCC.CC.CC.CO.COC(C)c1c(C(=O)O)cnn2cc(Cl)cc12.O=C(O)c1cnn2cccc2c1C1CC1
InChIInChI=1S/C11H11ClN2O3.C11H10N2O2.3C2H6.CH4O/c1-6(17-2)10-8(11(15)16)4-13-14-5-7(12)3-9(10)14;14-11(15)8-6-12-13-5-1-2-9(13)10(8)7-3-4-7;4*1-2/h3-6H,1-2H3,(H,15,16);1-2,5-7H,3-4H2,(H,14,15);3*1-2H3;2H,1H3
InChIKeyPELMJIPAGGWVEI-UHFFFAOYSA-N
XLogP6.99
TPSA138.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.14
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 2-(2-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate
CID 54066317
Ethyl 2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate
CID 67920923
Ethyl 5-chloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate
CID 67921020
Benzyl 6-chloro-4-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate
CID 156887071
4-Chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2-carboxylic acid;dimethyl 4-chloro-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-2,3-dicarboxylate
CID 160730139
5-Chloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylic acid
CID 174416903
Methyl 3-chloro-2-(1-methoxycarbonyl-7-methylindolizin-3-yl)-7-methylindolizine-1-carboxylate
CID 139038229
Ethyl 2-(trifluoromethyl)pyrazolo[1,5-a]pyridine-3-carboxylate;[2-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methanol
CID 161906727
Ethyl 4-chloro-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 58859633
Ethyl 4-(5-chloro-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate
CID 68802370
Ethyl 4-(3-chlorophenyl)-7-ethyl-2-pyridin-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate
CID 68804870
1-[2-(2-Hydroxypropan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-methylpropan-1-one;2-methyl-1-(2-propan-2-ylpyrazolo[1,5-a]pyridin-3-yl)propan-1-ol
CID 69288934

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(1-methoxyethyl)pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4-cyclopropylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethane;methanol?
The IUPAC name of 6-chloro-4-(1-methoxyethyl)pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4-cyclopropylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethane;methanol (CID 156887209) is 6-chloro-4-(1-methoxyethyl)pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4-cyclopropylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethane;methanol.
What is the SMILES notation for 6-chloro-4-(1-methoxyethyl)pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4-cyclopropylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethane;methanol?
The canonical SMILES for 6-chloro-4-(1-methoxyethyl)pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4-cyclopropylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethane;methanol is CC.CC.CC.CO.COC(C)c1c(C(=O)O)cnn2cc(Cl)cc12.O=C(O)c1cnn2cccc2c1C1CC1.
What is the InChIKey of 6-chloro-4-(1-methoxyethyl)pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4-cyclopropylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethane;methanol?
The InChIKey is PELMJIPAGGWVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3.C11H10N2O2.3C2H6.CH4O/c1-6(17-2)10-8(11(15)16)4-13-14-5-7(12)3-9(10)14;14-11(15)8-6-12-13-5-1-2-9(13)10(8)7-3-4-7;4*1-2/h3-6H,1-2H3,(H,15,16);1-2,5-7H,3-4H2,(H,14,15);3*1-2H3;2H,1H3.
What are the key properties of 6-chloro-4-(1-methoxyethyl)pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4-cyclopropylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethane;methanol?
6-chloro-4-(1-methoxyethyl)pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4-cyclopropylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethane;methanol has a molecular weight of 579.14 g/mol, XLogP of 6.99, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(1-methoxyethyl)pyrrolo[1,2-b]pyridazine-3-carboxylic acid;4-cyclopropylpyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethane;methanol is sourced from PubChem (CID 156887209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).