ethyl 3-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate

C33H30FN3O3 — CID 23024752

IUPACethyl 3-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1cn(Cc2ccc(OCc3ccc(-c4ccccc4)cn3)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C33H30FN3O3/c1-2-39-32(38)19-13-28-22-37(36-33(28)26-10-14-29(34)15-11-26)21-24-8-17-31(18-9-24)40-23-30-16-12-27(20-35-30)25-6-4-3-5-7-25/h3-12,14-18,20,22H,2,13,19,21,23H2,1H3
InChIKeyFBJOTLRUKLITLQ-UHFFFAOYSA-N
MW535.62 g/mol
LogP6.87
Rot. Bonds11

About ethyl 3-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate

ethyl 3-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate (PubChem CID 23024752) has the molecular formula C33H30FN3O3 and a molecular weight of 535.62 g/mol. Its IUPAC name is ethyl 3-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate
PubChem CID23024752
Molecular FormulaC33H30FN3O3
Molecular Weight535.62 g/mol
Exact Mass535.23
IUPAC Nameethyl 3-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1cn(Cc2ccc(OCc3ccc(-c4ccccc4)cn3)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C33H30FN3O3/c1-2-39-32(38)19-13-28-22-37(36-33(28)26-10-14-29(34)15-11-26)21-24-8-17-31(18-9-24)40-23-30-16-12-27(20-35-30)25-6-4-3-5-7-25/h3-12,14-18,20,22H,2,13,19,21,23H2,1H3
InChIKeyFBJOTLRUKLITLQ-UHFFFAOYSA-N
XLogP6.87
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.62
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate (CID 23024752) is ethyl 3-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate is CCOC(=O)CCc1cn(Cc2ccc(OCc3ccc(-c4ccccc4)cn3)cc2)nc1-c1ccc(F)cc1.
What is the InChIKey of ethyl 3-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate?
The InChIKey is FBJOTLRUKLITLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O3/c1-2-39-32(38)19-13-28-22-37(36-33(28)26-10-14-29(34)15-11-26)21-24-8-17-31(18-9-24)40-23-30-16-12-27(20-35-30)25-6-4-3-5-7-25/h3-12,14-18,20,22H,2,13,19,21,23H2,1H3.
What are the key properties of ethyl 3-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate?
ethyl 3-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate has a molecular weight of 535.62 g/mol, XLogP of 6.87, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-fluorophenyl)-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate is sourced from PubChem (CID 23024752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).