ethyl 2-[4-(2-formyl-3-phenylmethoxyphenyl)pyrazol-1-yl]acetate

C21H20N2O4 — CID 172993917

IUPACethyl 2-[4-(2-formyl-3-phenylmethoxyphenyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2cccc(OCc3ccccc3)c2C=O)cn1
InChIInChI=1S/C21H20N2O4/c1-2-26-21(25)13-23-12-17(11-22-23)18-9-6-10-20(19(18)14-24)27-15-16-7-4-3-5-8-16/h3-12,14H,2,13,15H2,1H3
InChIKeyLMJCEJVBNMAVPV-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.50
Rot. Bonds8

About ethyl 2-[4-(2-formyl-3-phenylmethoxyphenyl)pyrazol-1-yl]acetate

ethyl 2-[4-(2-formyl-3-phenylmethoxyphenyl)pyrazol-1-yl]acetate (PubChem CID 172993917) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is ethyl 2-[4-(2-formyl-3-phenylmethoxyphenyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-formyl-3-phenylmethoxyphenyl)pyrazol-1-yl]acetate
PubChem CID172993917
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Nameethyl 2-[4-(2-formyl-3-phenylmethoxyphenyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2cccc(OCc3ccccc3)c2C=O)cn1
InChIInChI=1S/C21H20N2O4/c1-2-26-21(25)13-23-12-17(11-22-23)18-9-6-10-20(19(18)14-24)27-15-16-7-4-3-5-8-16/h3-12,14H,2,13,15H2,1H3
InChIKeyLMJCEJVBNMAVPV-UHFFFAOYSA-N
XLogP3.50
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-formyl-3-phenylmethoxyphenyl)pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(2-formyl-3-phenylmethoxyphenyl)pyrazol-1-yl]acetate (CID 172993917) is ethyl 2-[4-(2-formyl-3-phenylmethoxyphenyl)pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(2-formyl-3-phenylmethoxyphenyl)pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(2-formyl-3-phenylmethoxyphenyl)pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2cccc(OCc3ccccc3)c2C=O)cn1.
What is the InChIKey of ethyl 2-[4-(2-formyl-3-phenylmethoxyphenyl)pyrazol-1-yl]acetate?
The InChIKey is LMJCEJVBNMAVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-2-26-21(25)13-23-12-17(11-22-23)18-9-6-10-20(19(18)14-24)27-15-16-7-4-3-5-8-16/h3-12,14H,2,13,15H2,1H3.
What are the key properties of ethyl 2-[4-(2-formyl-3-phenylmethoxyphenyl)pyrazol-1-yl]acetate?
ethyl 2-[4-(2-formyl-3-phenylmethoxyphenyl)pyrazol-1-yl]acetate has a molecular weight of 364.40 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-formyl-3-phenylmethoxyphenyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 172993917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).