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

C20H20ClFN4O3 — CID 130234510

IUPACethyl 4-[(4-chloro-N-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)anilino)methyl]-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)cc1CN(c1ccc(Cl)cc1)c1cc(F)c(=O)n(C)c1
InChIInChI=1S/C20H20ClFN4O3/c1-4-29-20(28)18-13(10-25(3)23-18)11-26(15-7-5-14(21)6-8-15)16-9-17(22)19(27)24(2)12-16/h5-10,12H,4,11H2,1-3H3
InChIKeyIFYMLGKRRLDQDH-UHFFFAOYSA-N
MW418.86 g/mol
LogP3.43
Rot. Bonds6

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

ethyl 4-[(4-chloro-N-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)anilino)methyl]-1-methylpyrazole-3-carboxylate (PubChem CID 130234510) has the molecular formula C20H20ClFN4O3 and a molecular weight of 418.86 g/mol. Its IUPAC name is ethyl 4-[(4-chloro-N-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)anilino)methyl]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chloro-N-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)anilino)methyl]-1-methylpyrazole-3-carboxylate
PubChem CID130234510
Molecular FormulaC20H20ClFN4O3
Molecular Weight418.86 g/mol
Exact Mass418.12
IUPAC Nameethyl 4-[(4-chloro-N-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)anilino)methyl]-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)cc1CN(c1ccc(Cl)cc1)c1cc(F)c(=O)n(C)c1
InChIInChI=1S/C20H20ClFN4O3/c1-4-29-20(28)18-13(10-25(3)23-18)11-26(15-7-5-14(21)6-8-15)16-9-17(22)19(27)24(2)12-16/h5-10,12H,4,11H2,1-3H3
InChIKeyIFYMLGKRRLDQDH-UHFFFAOYSA-N
XLogP3.43
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 53.43
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-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[(4-chloro-N-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)anilino)methyl]-1-methylpyrazole-3-carboxylate (CID 130234510) is ethyl 4-[(4-chloro-N-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)anilino)methyl]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chloro-N-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)anilino)methyl]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[(4-chloro-N-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)anilino)methyl]-1-methylpyrazole-3-carboxylate is CCOC(=O)c1nn(C)cc1CN(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-methylpyrazole-3-carboxylate?
The InChIKey is IFYMLGKRRLDQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O3/c1-4-29-20(28)18-13(10-25(3)23-18)11-26(15-7-5-14(21)6-8-15)16-9-17(22)19(27)24(2)12-16/h5-10,12H,4,11H2,1-3H3.
What are the key properties of ethyl 4-[(4-chloro-N-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)anilino)methyl]-1-methylpyrazole-3-carboxylate?
ethyl 4-[(4-chloro-N-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)anilino)methyl]-1-methylpyrazole-3-carboxylate has a molecular weight of 418.86 g/mol, XLogP of 3.43, 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-methylpyrazole-3-carboxylate is sourced from PubChem (CID 130234510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).