ethyl 1-benzyl-3-(4-methoxyphenyl)pyrazole-5-carboxylate

C20H20N2O3 — CID 15991002

IUPACethyl 1-benzyl-3-(4-methoxyphenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)nn1Cc1ccccc1
InChIInChI=1S/C20H20N2O3/c1-3-25-20(23)19-13-18(16-9-11-17(24-2)12-10-16)21-22(19)14-15-7-5-4-6-8-15/h4-13H,3,14H2,1-2H3
InChIKeyIOVWRGLNUOPIBL-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.78
Rot. Bonds6

About ethyl 1-benzyl-3-(4-methoxyphenyl)pyrazole-5-carboxylate

ethyl 1-benzyl-3-(4-methoxyphenyl)pyrazole-5-carboxylate (PubChem CID 15991002) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl 1-benzyl-3-(4-methoxyphenyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-(4-methoxyphenyl)pyrazole-5-carboxylate
PubChem CID15991002
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Nameethyl 1-benzyl-3-(4-methoxyphenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)nn1Cc1ccccc1
InChIInChI=1S/C20H20N2O3/c1-3-25-20(23)19-13-18(16-9-11-17(24-2)12-10-16)21-22(19)14-15-7-5-4-6-8-15/h4-13H,3,14H2,1-2H3
InChIKeyIOVWRGLNUOPIBL-UHFFFAOYSA-N
XLogP3.78
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-(4-methoxyphenyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-(4-methoxyphenyl)pyrazole-5-carboxylate (CID 15991002) is ethyl 1-benzyl-3-(4-methoxyphenyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-(4-methoxyphenyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-(4-methoxyphenyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3-(4-methoxyphenyl)pyrazole-5-carboxylate?
The InChIKey is IOVWRGLNUOPIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-3-25-20(23)19-13-18(16-9-11-17(24-2)12-10-16)21-22(19)14-15-7-5-4-6-8-15/h4-13H,3,14H2,1-2H3.
What are the key properties of ethyl 1-benzyl-3-(4-methoxyphenyl)pyrazole-5-carboxylate?
ethyl 1-benzyl-3-(4-methoxyphenyl)pyrazole-5-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-(4-methoxyphenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 15991002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).