ethyl 2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate

C19H18ClFN2O2 — CID 67920923

IUPACethyl 2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2cccc2c1C(C)C
InChIInChI=1S/C19H18ClFN2O2/c1-4-25-19(24)17-16(11(2)3)15-6-5-9-23(15)22-18(17)12-7-8-14(21)13(20)10-12/h5-11H,4H2,1-3H3
InChIKeyMHASPWLWTPHMDL-UHFFFAOYSA-N
MW360.82 g/mol
LogP5.09
Rot. Bonds4

About ethyl 2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate

ethyl 2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate (PubChem CID 67920923) has the molecular formula C19H18ClFN2O2 and a molecular weight of 360.82 g/mol. Its IUPAC name is ethyl 2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate
PubChem CID67920923
Molecular FormulaC19H18ClFN2O2
Molecular Weight360.82 g/mol
Exact Mass360.10
IUPAC Nameethyl 2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2cccc2c1C(C)C
InChIInChI=1S/C19H18ClFN2O2/c1-4-25-19(24)17-16(11(2)3)15-6-5-9-23(15)22-18(17)12-7-8-14(21)13(20)10-12/h5-11H,4H2,1-3H3
InChIKeyMHASPWLWTPHMDL-UHFFFAOYSA-N
XLogP5.09
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.82
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of ethyl 2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate (CID 67920923) is ethyl 2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2cccc2c1C(C)C.
What is the InChIKey of ethyl 2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is MHASPWLWTPHMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O2/c1-4-25-19(24)17-16(11(2)3)15-6-5-9-23(15)22-18(17)12-7-8-14(21)13(20)10-12/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate?
ethyl 2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 360.82 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 67920923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).