ethyl 4-[5-(3-fluorophenyl)-3-[3-[(3-methyl-2-pyridinyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoate

C28H27FN4O3 — CID 67997626

IUPACethyl 4-[5-(3-fluorophenyl)-3-[3-[(3-methyl-2-pyridinyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nc(CCC(=O)NCc3ncccc3C)cc2-c2cccc(F)c2)cc1
InChIInChI=1S/C28H27FN4O3/c1-3-36-28(35)20-9-12-24(13-10-20)33-26(21-7-4-8-22(29)16-21)17-23(32-33)11-14-27(34)31-18-25-19(2)6-5-15-30-25/h4-10,12-13,15-17H,3,11,14,18H2,1-2H3,(H,31,34)
InChIKeyYNUJYMXMWBCKEO-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.81
Rot. Bonds9

About ethyl 4-[5-(3-fluorophenyl)-3-[3-[(3-methyl-2-pyridinyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoate

ethyl 4-[5-(3-fluorophenyl)-3-[3-[(3-methyl-2-pyridinyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoate (PubChem CID 67997626) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is ethyl 4-[5-(3-fluorophenyl)-3-[3-[(3-methyl-2-pyridinyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-(3-fluorophenyl)-3-[3-[(3-methyl-2-pyridinyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoate
PubChem CID67997626
Molecular FormulaC28H27FN4O3
Molecular Weight486.55 g/mol
Exact Mass486.21
IUPAC Nameethyl 4-[5-(3-fluorophenyl)-3-[3-[(3-methyl-2-pyridinyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nc(CCC(=O)NCc3ncccc3C)cc2-c2cccc(F)c2)cc1
InChIInChI=1S/C28H27FN4O3/c1-3-36-28(35)20-9-12-24(13-10-20)33-26(21-7-4-8-22(29)16-21)17-23(32-33)11-14-27(34)31-18-25-19(2)6-5-15-30-25/h4-10,12-13,15-17H,3,11,14,18H2,1-2H3,(H,31,34)
InChIKeyYNUJYMXMWBCKEO-UHFFFAOYSA-N
XLogP4.81
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.81
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-[(3-methyl-2-pyridinyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[5-(3-fluorophenyl)-3-[3-[(3-methyl-2-pyridinyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoate (CID 67997626) is ethyl 4-[5-(3-fluorophenyl)-3-[3-[(3-methyl-2-pyridinyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-(3-fluorophenyl)-3-[3-[(3-methyl-2-pyridinyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[5-(3-fluorophenyl)-3-[3-[(3-methyl-2-pyridinyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoate is CCOC(=O)c1ccc(-n2nc(CCC(=O)NCc3ncccc3C)cc2-c2cccc(F)c2)cc1.
What is the InChIKey of ethyl 4-[5-(3-fluorophenyl)-3-[3-[(3-methyl-2-pyridinyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoate?
The InChIKey is YNUJYMXMWBCKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3/c1-3-36-28(35)20-9-12-24(13-10-20)33-26(21-7-4-8-22(29)16-21)17-23(32-33)11-14-27(34)31-18-25-19(2)6-5-15-30-25/h4-10,12-13,15-17H,3,11,14,18H2,1-2H3,(H,31,34).
What are the key properties of ethyl 4-[5-(3-fluorophenyl)-3-[3-[(3-methyl-2-pyridinyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoate?
ethyl 4-[5-(3-fluorophenyl)-3-[3-[(3-methyl-2-pyridinyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoate has a molecular weight of 486.55 g/mol, XLogP of 4.81, 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-[(3-methyl-2-pyridinyl)methylamino]-3-oxopropyl]pyrazol-1-yl]benzoate is sourced from PubChem (CID 67997626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).