ethyl 1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate

C28H25N3O4S — CID 23024863

IUPACethyl 1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(OCc3nc(-c4ccccc4)oc3C)cc2)nc1-c1cccs1
InChIInChI=1S/C28H25N3O4S/c1-3-33-28(32)23-17-31(30-26(23)25-10-7-15-36-25)16-20-11-13-22(14-12-20)34-18-24-19(2)35-27(29-24)21-8-5-4-6-9-21/h4-15,17H,3,16,18H2,1-2H3
InChIKeyNAXAJGKLAHHFCT-UHFFFAOYSA-N
MW499.59 g/mol
LogP6.38
Rot. Bonds9

About ethyl 1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate

ethyl 1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate (PubChem CID 23024863) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is ethyl 1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate
PubChem CID23024863
Molecular FormulaC28H25N3O4S
Molecular Weight499.59 g/mol
Exact Mass499.16
IUPAC Nameethyl 1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(OCc3nc(-c4ccccc4)oc3C)cc2)nc1-c1cccs1
InChIInChI=1S/C28H25N3O4S/c1-3-33-28(32)23-17-31(30-26(23)25-10-7-15-36-25)16-20-11-13-22(14-12-20)34-18-24-19(2)35-27(29-24)21-8-5-4-6-9-21/h4-15,17H,3,16,18H2,1-2H3
InChIKeyNAXAJGKLAHHFCT-UHFFFAOYSA-N
XLogP6.38
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate (CID 23024863) is ethyl 1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(OCc3nc(-c4ccccc4)oc3C)cc2)nc1-c1cccs1.
What is the InChIKey of ethyl 1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate?
The InChIKey is NAXAJGKLAHHFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-3-33-28(32)23-17-31(30-26(23)25-10-7-15-36-25)16-20-11-13-22(14-12-20)34-18-24-19(2)35-27(29-24)21-8-5-4-6-9-21/h4-15,17H,3,16,18H2,1-2H3.
What are the key properties of ethyl 1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate?
ethyl 1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate has a molecular weight of 499.59 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 23024863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).