[5-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-3-yl] propanoate

C28H22ClN3O3 — CID 67595660

IUPAC[5-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-3-yl] propanoate
SMILESCCC(=O)Oc1cc(-c2ccc(Cl)cc2)n(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIInChI=1S/C28H22ClN3O3/c1-2-28(33)35-27-17-26(20-7-10-21(29)11-8-20)32(31-27)23-13-15-24(16-14-23)34-18-22-12-9-19-5-3-4-6-25(19)30-22/h3-17H,2,18H2,1H3
InChIKeyDOJFLLBJFJYOPE-UHFFFAOYSA-N
MW483.96 g/mol
LogP6.64
Rot. Bonds7

About [5-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-3-yl] propanoate

[5-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-3-yl] propanoate (PubChem CID 67595660) has the molecular formula C28H22ClN3O3 and a molecular weight of 483.96 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-3-yl] propanoate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-3-yl] propanoate
PubChem CID67595660
Molecular FormulaC28H22ClN3O3
Molecular Weight483.96 g/mol
Exact Mass483.13
IUPAC Name[5-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-3-yl] propanoate
SMILESCCC(=O)Oc1cc(-c2ccc(Cl)cc2)n(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIInChI=1S/C28H22ClN3O3/c1-2-28(33)35-27-17-26(20-7-10-21(29)11-8-20)32(31-27)23-13-15-24(16-14-23)34-18-22-12-9-19-5-3-4-6-25(19)30-22/h3-17H,2,18H2,1H3
InChIKeyDOJFLLBJFJYOPE-UHFFFAOYSA-N
XLogP6.64
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.96
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-3-yl] propanoate?
The IUPAC name of [5-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-3-yl] propanoate (CID 67595660) is [5-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-3-yl] propanoate.
What is the SMILES notation for [5-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-3-yl] propanoate?
The canonical SMILES for [5-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-3-yl] propanoate is CCC(=O)Oc1cc(-c2ccc(Cl)cc2)n(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1.
What is the InChIKey of [5-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-3-yl] propanoate?
The InChIKey is DOJFLLBJFJYOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O3/c1-2-28(33)35-27-17-26(20-7-10-21(29)11-8-20)32(31-27)23-13-15-24(16-14-23)34-18-22-12-9-19-5-3-4-6-25(19)30-22/h3-17H,2,18H2,1H3.
What are the key properties of [5-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-3-yl] propanoate?
[5-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-3-yl] propanoate has a molecular weight of 483.96 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-3-yl] propanoate is sourced from PubChem (CID 67595660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).