ethyl 4-[(4-chloro-N-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)anilino)methyl]-1,5-dimethylpyrazole-3-carboxylate

C21H22ClFN4O3 — CID 130234533

IUPACethyl 4-[(4-chloro-N-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)anilino)methyl]-1,5-dimethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(C)c1CN(c1ccc(Cl)cc1)c1cc(F)c(=O)n(C)c1
InChIInChI=1S/C21H22ClFN4O3/c1-5-30-21(29)19-17(13(2)26(4)24-19)12-27(15-8-6-14(22)7-9-15)16-10-18(23)20(28)25(3)11-16/h6-11H,5,12H2,1-4H3
InChIKeyVMYGONXUJBLBLL-UHFFFAOYSA-N
MW432.88 g/mol
LogP3.73
Rot. Bonds6

About ethyl 4-[(4-chloro-N-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)anilino)methyl]-1,5-dimethylpyrazole-3-carboxylate

ethyl 4-[(4-chloro-N-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)anilino)methyl]-1,5-dimethylpyrazole-3-carboxylate (PubChem CID 130234533) has the molecular formula C21H22ClFN4O3 and a molecular weight of 432.88 g/mol. Its IUPAC name is ethyl 4-[(4-chloro-N-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)anilino)methyl]-1,5-dimethylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chloro-N-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)anilino)methyl]-1,5-dimethylpyrazole-3-carboxylate
PubChem CID130234533
Molecular FormulaC21H22ClFN4O3
Molecular Weight432.88 g/mol
Exact Mass432.14
IUPAC Nameethyl 4-[(4-chloro-N-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)anilino)methyl]-1,5-dimethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(C)c1CN(c1ccc(Cl)cc1)c1cc(F)c(=O)n(C)c1
InChIInChI=1S/C21H22ClFN4O3/c1-5-30-21(29)19-17(13(2)26(4)24-19)12-27(15-8-6-14(22)7-9-15)16-10-18(23)20(28)25(3)11-16/h6-11H,5,12H2,1-4H3
InChIKeyVMYGONXUJBLBLL-UHFFFAOYSA-N
XLogP3.73
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chloro-N-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)anilino)methyl]-1,5-dimethylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[(4-chloro-N-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)anilino)methyl]-1,5-dimethylpyrazole-3-carboxylate (CID 130234533) is ethyl 4-[(4-chloro-N-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)anilino)methyl]-1,5-dimethylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chloro-N-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)anilino)methyl]-1,5-dimethylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[(4-chloro-N-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)anilino)methyl]-1,5-dimethylpyrazole-3-carboxylate is CCOC(=O)c1nn(C)c(C)c1CN(c1ccc(Cl)cc1)c1cc(F)c(=O)n(C)c1.
What is the InChIKey of ethyl 4-[(4-chloro-N-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)anilino)methyl]-1,5-dimethylpyrazole-3-carboxylate?
The InChIKey is VMYGONXUJBLBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O3/c1-5-30-21(29)19-17(13(2)26(4)24-19)12-27(15-8-6-14(22)7-9-15)16-10-18(23)20(28)25(3)11-16/h6-11H,5,12H2,1-4H3.
What are the key properties of ethyl 4-[(4-chloro-N-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)anilino)methyl]-1,5-dimethylpyrazole-3-carboxylate?
ethyl 4-[(4-chloro-N-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)anilino)methyl]-1,5-dimethylpyrazole-3-carboxylate has a molecular weight of 432.88 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chloro-N-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)anilino)methyl]-1,5-dimethylpyrazole-3-carboxylate is sourced from PubChem (CID 130234533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).