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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Related Compounds

Ethyl pyrazolo(1,5-a)pyridine-3-carboxylate
CID 2795464
Ethyl 2-phenylindolizine-1-carboxylate
CID 3540091
Ethyl 2-(4-fluorophenyl)indolizine-1-carboxylate
CID 1491186
Ethyl 2-(2-chlorophenyl)indolizine-1-carboxylate
CID 1491222
Ethyl 2-(4-methylphenyl)-1-indolizinecarboxylate
CID 2763671
Ethyl 2-(4-chlorophenyl)-1-indolizinecarboxylate
CID 3772753
[1-(4-Chlorophenyl)-3-(dimethylamino)propyl] 1-methylindole-3-carboxylate
CID 44409534
Methyl 2-(3-(4-carbamoylphenyl)-N-methylpyrazolo[1,5-a]pyridine-5-carboxamido)-5-chlorobenzoate
CID 163255374
Ethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-B]pyridazine-5-carboxylate
CID 4151545
4-[4-(4-Chloro-phenyl)-piperazin-1-ylmethyl]-pyrazolo[1,5-a]pyridine-3-carboxylic acid ethyl ester
CID 10960333
Cyclohexyl 2-pyridin-4-ylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 137634765
Cyclohexyl 2-phenylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 137642480

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).