ethyl 3-[3-(4-fluorophenyl)-1-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]pyrazol-4-yl]propanoate

C31H28FN3O3 — CID 23024968

IUPACethyl 3-[3-(4-fluorophenyl)-1-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]pyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1cn(Cc2ccc(OCc3ccc4ccccc4n3)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C31H28FN3O3/c1-2-37-30(36)18-12-25-20-35(34-31(25)24-9-13-26(32)14-10-24)19-22-7-16-28(17-8-22)38-21-27-15-11-23-5-3-4-6-29(23)33-27/h3-11,13-17,20H,2,12,18-19,21H2,1H3
InChIKeyXUFQCWINGUSFKN-UHFFFAOYSA-N
MW509.58 g/mol
LogP6.36
Rot. Bonds10

About ethyl 3-[3-(4-fluorophenyl)-1-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]pyrazol-4-yl]propanoate

ethyl 3-[3-(4-fluorophenyl)-1-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]pyrazol-4-yl]propanoate (PubChem CID 23024968) has the molecular formula C31H28FN3O3 and a molecular weight of 509.58 g/mol. Its IUPAC name is ethyl 3-[3-(4-fluorophenyl)-1-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]pyrazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(4-fluorophenyl)-1-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]pyrazol-4-yl]propanoate
PubChem CID23024968
Molecular FormulaC31H28FN3O3
Molecular Weight509.58 g/mol
Exact Mass509.21
IUPAC Nameethyl 3-[3-(4-fluorophenyl)-1-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]pyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1cn(Cc2ccc(OCc3ccc4ccccc4n3)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C31H28FN3O3/c1-2-37-30(36)18-12-25-20-35(34-31(25)24-9-13-26(32)14-10-24)19-22-7-16-28(17-8-22)38-21-27-15-11-23-5-3-4-6-29(23)33-27/h3-11,13-17,20H,2,12,18-19,21H2,1H3
InChIKeyXUFQCWINGUSFKN-UHFFFAOYSA-N
XLogP6.36
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 56.36
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-(quinolin-2-ylmethoxy)phenyl]methyl]pyrazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[3-(4-fluorophenyl)-1-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]pyrazol-4-yl]propanoate (CID 23024968) is ethyl 3-[3-(4-fluorophenyl)-1-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]pyrazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-(4-fluorophenyl)-1-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]pyrazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[3-(4-fluorophenyl)-1-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]pyrazol-4-yl]propanoate is CCOC(=O)CCc1cn(Cc2ccc(OCc3ccc4ccccc4n3)cc2)nc1-c1ccc(F)cc1.
What is the InChIKey of ethyl 3-[3-(4-fluorophenyl)-1-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]pyrazol-4-yl]propanoate?
The InChIKey is XUFQCWINGUSFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O3/c1-2-37-30(36)18-12-25-20-35(34-31(25)24-9-13-26(32)14-10-24)19-22-7-16-28(17-8-22)38-21-27-15-11-23-5-3-4-6-29(23)33-27/h3-11,13-17,20H,2,12,18-19,21H2,1H3.
What are the key properties of ethyl 3-[3-(4-fluorophenyl)-1-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]pyrazol-4-yl]propanoate?
ethyl 3-[3-(4-fluorophenyl)-1-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]pyrazol-4-yl]propanoate has a molecular weight of 509.58 g/mol, XLogP of 6.36, 10 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-(quinolin-2-ylmethoxy)phenyl]methyl]pyrazol-4-yl]propanoate is sourced from PubChem (CID 23024968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).