ethyl 1-benzyl-3-phenylmethoxypyrazole-4-carboxylate

C20H20N2O3 — CID 22930773

IUPACethyl 1-benzyl-3-phenylmethoxypyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C20H20N2O3/c1-2-24-20(23)18-14-22(13-16-9-5-3-6-10-16)21-19(18)25-15-17-11-7-4-8-12-17/h3-12,14H,2,13,15H2,1H3
InChIKeyIIOXZLHOHQWZBI-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.69
Rot. Bonds7

About ethyl 1-benzyl-3-phenylmethoxypyrazole-4-carboxylate

ethyl 1-benzyl-3-phenylmethoxypyrazole-4-carboxylate (PubChem CID 22930773) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl 1-benzyl-3-phenylmethoxypyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-phenylmethoxypyrazole-4-carboxylate
PubChem CID22930773
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Nameethyl 1-benzyl-3-phenylmethoxypyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C20H20N2O3/c1-2-24-20(23)18-14-22(13-16-9-5-3-6-10-16)21-19(18)25-15-17-11-7-4-8-12-17/h3-12,14H,2,13,15H2,1H3
InChIKeyIIOXZLHOHQWZBI-UHFFFAOYSA-N
XLogP3.69
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 44116774
CID 44116774
CID 22175138
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CID 76330442
CID 76330442
CID 16925608
CID 16925608
CID 16925749
CID 16925749
CID 16925852
CID 16925852
CID 44306245
CID 44306245
CID 44306274
CID 44306274
CID 44306486
CID 44306486
CID 44306487
CID 44306487
CID 76308645
CID 76308645
CID 76312337
CID 76312337

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-phenylmethoxypyrazole-4-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-phenylmethoxypyrazole-4-carboxylate (CID 22930773) is ethyl 1-benzyl-3-phenylmethoxypyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-phenylmethoxypyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-phenylmethoxypyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccccc2)nc1OCc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3-phenylmethoxypyrazole-4-carboxylate?
The InChIKey is IIOXZLHOHQWZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-2-24-20(23)18-14-22(13-16-9-5-3-6-10-16)21-19(18)25-15-17-11-7-4-8-12-17/h3-12,14H,2,13,15H2,1H3.
What are the key properties of ethyl 1-benzyl-3-phenylmethoxypyrazole-4-carboxylate?
ethyl 1-benzyl-3-phenylmethoxypyrazole-4-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-phenylmethoxypyrazole-4-carboxylate is sourced from PubChem (CID 22930773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).