ethyl 3-[3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate

C31H29N3O3S — CID 23024833

IUPACethyl 3-[3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)nc1-c1ccccc1
InChIInChI=1S/C31H29N3O3S/c1-2-36-29(35)18-15-26-20-34(33-30(26)24-9-5-3-6-10-24)19-23-13-16-28(17-14-23)37-21-27-22-38-31(32-27)25-11-7-4-8-12-25/h3-14,16-17,20,22H,2,15,18-19,21H2,1H3
InChIKeyGMWJKZYWHJTAAC-UHFFFAOYSA-N
MW523.66 g/mol
LogP6.80
Rot. Bonds11

About ethyl 3-[3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate

ethyl 3-[3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate (PubChem CID 23024833) has the molecular formula C31H29N3O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is ethyl 3-[3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate
PubChem CID23024833
Molecular FormulaC31H29N3O3S
Molecular Weight523.66 g/mol
Exact Mass523.19
IUPAC Nameethyl 3-[3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)nc1-c1ccccc1
InChIInChI=1S/C31H29N3O3S/c1-2-36-29(35)18-15-26-20-34(33-30(26)24-9-5-3-6-10-24)19-23-13-16-28(17-14-23)37-21-27-22-38-31(32-27)25-11-7-4-8-12-25/h3-14,16-17,20,22H,2,15,18-19,21H2,1H3
InChIKeyGMWJKZYWHJTAAC-UHFFFAOYSA-N
XLogP6.80
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate (CID 23024833) is ethyl 3-[3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate is CCOC(=O)CCc1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)nc1-c1ccccc1.
What is the InChIKey of ethyl 3-[3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate?
The InChIKey is GMWJKZYWHJTAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3S/c1-2-36-29(35)18-15-26-20-34(33-30(26)24-9-5-3-6-10-24)19-23-13-16-28(17-14-23)37-21-27-22-38-31(32-27)25-11-7-4-8-12-25/h3-14,16-17,20,22H,2,15,18-19,21H2,1H3.
What are the key properties of ethyl 3-[3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate?
ethyl 3-[3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate has a molecular weight of 523.66 g/mol, XLogP of 6.80, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-phenyl-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate is sourced from PubChem (CID 23024833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).