ethyl 2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]acetate

C28H24N4O3 — CID 167444594

IUPACethyl 2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIInChI=1S/C28H24N4O3/c1-2-34-27(33)18-32-17-25(20-13-15-29-16-14-20)28(31-32)22-8-11-24(12-9-22)35-19-23-10-7-21-5-3-4-6-26(21)30-23/h3-17H,2,18-19H2,1H3
InChIKeyJUTBVPRZWXELHX-UHFFFAOYSA-N
MW464.53 g/mol
LogP5.30
Rot. Bonds8

About ethyl 2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]acetate

ethyl 2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]acetate (PubChem CID 167444594) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is ethyl 2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]acetate
PubChem CID167444594
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC Nameethyl 2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIInChI=1S/C28H24N4O3/c1-2-34-27(33)18-32-17-25(20-13-15-29-16-14-20)28(31-32)22-8-11-24(12-9-22)35-19-23-10-7-21-5-3-4-6-26(21)30-23/h3-17H,2,18-19H2,1H3
InChIKeyJUTBVPRZWXELHX-UHFFFAOYSA-N
XLogP5.30
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]acetate (CID 167444594) is ethyl 2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1.
What is the InChIKey of ethyl 2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]acetate?
The InChIKey is JUTBVPRZWXELHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3/c1-2-34-27(33)18-32-17-25(20-13-15-29-16-14-20)28(31-32)22-8-11-24(12-9-22)35-19-23-10-7-21-5-3-4-6-26(21)30-23/h3-17H,2,18-19H2,1H3.
What are the key properties of ethyl 2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]acetate?
ethyl 2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]acetate has a molecular weight of 464.53 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]acetate is sourced from PubChem (CID 167444594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).