3-[7-ethyl-2-methyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]-3-hydroxybutanoic acid

C20H23N3O3 — CID 174483562

IUPAC3-[7-ethyl-2-methyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]-3-hydroxybutanoic acid
SMILESCCc1ccc2c(-c3cncc(C)c3)c(C(C)(O)CC(=O)O)c(C)nn12
InChIInChI=1S/C20H23N3O3/c1-5-15-6-7-16-18(14-8-12(2)10-21-11-14)19(13(3)22-23(15)16)20(4,26)9-17(24)25/h6-8,10-11,26H,5,9H2,1-4H3,(H,24,25)
InChIKeyULHPLPBPWIPGNO-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.26
Rot. Bonds5

About 3-[7-ethyl-2-methyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]-3-hydroxybutanoic acid

3-[7-ethyl-2-methyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]-3-hydroxybutanoic acid (PubChem CID 174483562) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-[7-ethyl-2-methyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name3-[7-ethyl-2-methyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]-3-hydroxybutanoic acid
PubChem CID174483562
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name3-[7-ethyl-2-methyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]-3-hydroxybutanoic acid
SMILESCCc1ccc2c(-c3cncc(C)c3)c(C(C)(O)CC(=O)O)c(C)nn12
InChIInChI=1S/C20H23N3O3/c1-5-15-6-7-16-18(14-8-12(2)10-21-11-14)19(13(3)22-23(15)16)20(4,26)9-17(24)25/h6-8,10-11,26H,5,9H2,1-4H3,(H,24,25)
InChIKeyULHPLPBPWIPGNO-UHFFFAOYSA-N
XLogP3.26
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[7-ethyl-2-methyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]-3-hydroxybutanoic acid?
The IUPAC name of 3-[7-ethyl-2-methyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]-3-hydroxybutanoic acid (CID 174483562) is 3-[7-ethyl-2-methyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]-3-hydroxybutanoic acid.
What is the SMILES notation for 3-[7-ethyl-2-methyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]-3-hydroxybutanoic acid?
The canonical SMILES for 3-[7-ethyl-2-methyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]-3-hydroxybutanoic acid is CCc1ccc2c(-c3cncc(C)c3)c(C(C)(O)CC(=O)O)c(C)nn12.
What is the InChIKey of 3-[7-ethyl-2-methyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]-3-hydroxybutanoic acid?
The InChIKey is ULHPLPBPWIPGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-5-15-6-7-16-18(14-8-12(2)10-21-11-14)19(13(3)22-23(15)16)20(4,26)9-17(24)25/h6-8,10-11,26H,5,9H2,1-4H3,(H,24,25).
What are the key properties of 3-[7-ethyl-2-methyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]-3-hydroxybutanoic acid?
3-[7-ethyl-2-methyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]-3-hydroxybutanoic acid has a molecular weight of 353.42 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-ethyl-2-methyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]-3-hydroxybutanoic acid is sourced from PubChem (CID 174483562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).