ethyl 3-[1-[[4-(benzotriazol-1-ylmethoxy)phenyl]methyl]-3-ethoxypyrazol-4-yl]propanoate

C24H27N5O4 — CID 69423995

IUPACethyl 3-[1-[[4-(benzotriazol-1-ylmethoxy)phenyl]methyl]-3-ethoxypyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1cn(Cc2ccc(OCn3nnc4ccccc43)cc2)nc1OCC
InChIInChI=1S/C24H27N5O4/c1-3-31-23(30)14-11-19-16-28(26-24(19)32-4-2)15-18-9-12-20(13-10-18)33-17-29-22-8-6-5-7-21(22)25-27-29/h5-10,12-13,16H,3-4,11,14-15,17H2,1-2H3
InChIKeyOQCLXWQMXCHCQA-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.61
Rot. Bonds11

About ethyl 3-[1-[[4-(benzotriazol-1-ylmethoxy)phenyl]methyl]-3-ethoxypyrazol-4-yl]propanoate

ethyl 3-[1-[[4-(benzotriazol-1-ylmethoxy)phenyl]methyl]-3-ethoxypyrazol-4-yl]propanoate (PubChem CID 69423995) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is ethyl 3-[1-[[4-(benzotriazol-1-ylmethoxy)phenyl]methyl]-3-ethoxypyrazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-[[4-(benzotriazol-1-ylmethoxy)phenyl]methyl]-3-ethoxypyrazol-4-yl]propanoate
PubChem CID69423995
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Nameethyl 3-[1-[[4-(benzotriazol-1-ylmethoxy)phenyl]methyl]-3-ethoxypyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1cn(Cc2ccc(OCn3nnc4ccccc43)cc2)nc1OCC
InChIInChI=1S/C24H27N5O4/c1-3-31-23(30)14-11-19-16-28(26-24(19)32-4-2)15-18-9-12-20(13-10-18)33-17-29-22-8-6-5-7-21(22)25-27-29/h5-10,12-13,16H,3-4,11,14-15,17H2,1-2H3
InChIKeyOQCLXWQMXCHCQA-UHFFFAOYSA-N
XLogP3.61
TPSA93.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[[4-(benzotriazol-1-ylmethoxy)phenyl]methyl]-3-ethoxypyrazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[1-[[4-(benzotriazol-1-ylmethoxy)phenyl]methyl]-3-ethoxypyrazol-4-yl]propanoate (CID 69423995) is ethyl 3-[1-[[4-(benzotriazol-1-ylmethoxy)phenyl]methyl]-3-ethoxypyrazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-[[4-(benzotriazol-1-ylmethoxy)phenyl]methyl]-3-ethoxypyrazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[1-[[4-(benzotriazol-1-ylmethoxy)phenyl]methyl]-3-ethoxypyrazol-4-yl]propanoate is CCOC(=O)CCc1cn(Cc2ccc(OCn3nnc4ccccc43)cc2)nc1OCC.
What is the InChIKey of ethyl 3-[1-[[4-(benzotriazol-1-ylmethoxy)phenyl]methyl]-3-ethoxypyrazol-4-yl]propanoate?
The InChIKey is OQCLXWQMXCHCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-3-31-23(30)14-11-19-16-28(26-24(19)32-4-2)15-18-9-12-20(13-10-18)33-17-29-22-8-6-5-7-21(22)25-27-29/h5-10,12-13,16H,3-4,11,14-15,17H2,1-2H3.
What are the key properties of ethyl 3-[1-[[4-(benzotriazol-1-ylmethoxy)phenyl]methyl]-3-ethoxypyrazol-4-yl]propanoate?
ethyl 3-[1-[[4-(benzotriazol-1-ylmethoxy)phenyl]methyl]-3-ethoxypyrazol-4-yl]propanoate has a molecular weight of 449.51 g/mol, XLogP of 3.61, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[[4-(benzotriazol-1-ylmethoxy)phenyl]methyl]-3-ethoxypyrazol-4-yl]propanoate is sourced from PubChem (CID 69423995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).