ethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]pyrazol-1-yl]benzoate

C27H25FN4O3 — CID 56603342

IUPACethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nc(CCC(=O)NCc3ccncc3)cc2-c2cccc(F)c2)cc1
InChIInChI=1S/C27H25FN4O3/c1-2-35-27(34)20-6-9-24(10-7-20)32-25(21-4-3-5-22(28)16-21)17-23(31-32)8-11-26(33)30-18-19-12-14-29-15-13-19/h3-7,9-10,12-17H,2,8,11,18H2,1H3,(H,30,33)
InChIKeyLPDAWVJGLFTBKJ-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.50
Rot. Bonds9

About ethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]pyrazol-1-yl]benzoate

ethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]pyrazol-1-yl]benzoate (PubChem CID 56603342) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is ethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]pyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]pyrazol-1-yl]benzoate
PubChem CID56603342
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC Nameethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nc(CCC(=O)NCc3ccncc3)cc2-c2cccc(F)c2)cc1
InChIInChI=1S/C27H25FN4O3/c1-2-35-27(34)20-6-9-24(10-7-20)32-25(21-4-3-5-22(28)16-21)17-23(31-32)8-11-26(33)30-18-19-12-14-29-15-13-19/h3-7,9-10,12-17H,2,8,11,18H2,1H3,(H,30,33)
InChIKeyLPDAWVJGLFTBKJ-UHFFFAOYSA-N
XLogP4.50
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]pyrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]pyrazol-1-yl]benzoate (CID 56603342) is ethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]pyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]pyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]pyrazol-1-yl]benzoate is CCOC(=O)c1ccc(-n2nc(CCC(=O)NCc3ccncc3)cc2-c2cccc(F)c2)cc1.
What is the InChIKey of ethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]pyrazol-1-yl]benzoate?
The InChIKey is LPDAWVJGLFTBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3/c1-2-35-27(34)20-6-9-24(10-7-20)32-25(21-4-3-5-22(28)16-21)17-23(31-32)8-11-26(33)30-18-19-12-14-29-15-13-19/h3-7,9-10,12-17H,2,8,11,18H2,1H3,(H,30,33).
What are the key properties of ethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]pyrazol-1-yl]benzoate?
ethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]pyrazol-1-yl]benzoate has a molecular weight of 472.52 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-(pyridin-4-ylmethylamino)propyl]pyrazol-1-yl]benzoate is sourced from PubChem (CID 56603342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).