ethyl 2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate

C21H23FN2O2 — CID 54289817

IUPACethyl 2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)nn2c(C)cc(C)c2c1C(C)C
InChIInChI=1S/C21H23FN2O2/c1-6-26-21(25)18-17(12(2)3)20-13(4)11-14(5)24(20)23-19(18)15-7-9-16(22)10-8-15/h7-12H,6H2,1-5H3
InChIKeyRWRWMUJBCJFSMI-UHFFFAOYSA-N
MW354.43 g/mol
LogP5.06
Rot. Bonds4

About ethyl 2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate

ethyl 2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate (PubChem CID 54289817) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate
PubChem CID54289817
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Nameethyl 2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)nn2c(C)cc(C)c2c1C(C)C
InChIInChI=1S/C21H23FN2O2/c1-6-26-21(25)18-17(12(2)3)20-13(4)11-14(5)24(20)23-19(18)15-7-9-16(22)10-8-15/h7-12H,6H2,1-5H3
InChIKeyRWRWMUJBCJFSMI-UHFFFAOYSA-N
XLogP5.06
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.43
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(diethylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate
CID 11530572
(E)-7-[2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67920910
ethyl 4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carboxylate
CID 19784633
ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate
CID 26597179
ethyl 4-bromo-5-(4-fluorophenyl)-2-propan-2-yl-1H-pyrrole-3-carboxylate
CID 134952432
ethyl 3-(4-fluorophenyl)-2-oxo-7-phenyl-4-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
CID 136721353
ethyl 2-chloro-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate
CID 163743025
ethyl 8-(4-fluorophenyl)-4-methyl-7-propan-2-ylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 17035682
ethyl 5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxylate
CID 68709761
3-[2-(4-fluorophenyl)-7-methyl-5-phenyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal
CID 173371968
ethyl 3-(4-fluorophenyl)-4-methyl-1H-pyrazole-5-carboxylate
CID 69402118
ethyl 4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidine-5-carboxylate
CID 59712156

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate (CID 54289817) is ethyl 2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)nn2c(C)cc(C)c2c1C(C)C.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is RWRWMUJBCJFSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-6-26-21(25)18-17(12(2)3)20-13(4)11-14(5)24(20)23-19(18)15-7-9-16(22)10-8-15/h7-12H,6H2,1-5H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate?
ethyl 2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 54289817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).