ethyl 2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carboxylate

C17H18ClFN2O4 — CID 68815433

IUPACethyl 2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carboxylate
SMILESCCOC(=O)c1c(O)c(C(C)C)nn(Cc2ccc(Cl)cc2F)c1=O
InChIInChI=1S/C17H18ClFN2O4/c1-4-25-17(24)13-15(22)14(9(2)3)20-21(16(13)23)8-10-5-6-11(18)7-12(10)19/h5-7,9,22H,4,8H2,1-3H3
InChIKeySBEOSNPMUSUGTP-UHFFFAOYSA-N
MW368.79 g/mol
LogP3.09
Rot. Bonds5

About ethyl 2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carboxylate

ethyl 2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carboxylate (PubChem CID 68815433) has the molecular formula C17H18ClFN2O4 and a molecular weight of 368.79 g/mol. Its IUPAC name is ethyl 2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carboxylate
PubChem CID68815433
Molecular FormulaC17H18ClFN2O4
Molecular Weight368.79 g/mol
Exact Mass368.09
IUPAC Nameethyl 2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carboxylate
SMILESCCOC(=O)c1c(O)c(C(C)C)nn(Cc2ccc(Cl)cc2F)c1=O
InChIInChI=1S/C17H18ClFN2O4/c1-4-25-17(24)13-15(22)14(9(2)3)20-21(16(13)23)8-10-5-6-11(18)7-12(10)19/h5-7,9,22H,4,8H2,1-3H3
InChIKeySBEOSNPMUSUGTP-UHFFFAOYSA-N
XLogP3.09
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.79
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carboxylate?
The IUPAC name of ethyl 2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carboxylate (CID 68815433) is ethyl 2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carboxylate.
What is the SMILES notation for ethyl 2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carboxylate?
The canonical SMILES for ethyl 2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carboxylate is CCOC(=O)c1c(O)c(C(C)C)nn(Cc2ccc(Cl)cc2F)c1=O.
What is the InChIKey of ethyl 2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carboxylate?
The InChIKey is SBEOSNPMUSUGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O4/c1-4-25-17(24)13-15(22)14(9(2)3)20-21(16(13)23)8-10-5-6-11(18)7-12(10)19/h5-7,9,22H,4,8H2,1-3H3.
What are the key properties of ethyl 2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carboxylate?
ethyl 2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carboxylate has a molecular weight of 368.79 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chloro-2-fluorophenyl)methyl]-5-hydroxy-3-oxo-6-propan-2-ylpyridazine-4-carboxylate is sourced from PubChem (CID 68815433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).