ethyl 1-(2-methylphenyl)-5-(2-methylpropoxy)pyrazole-3-carboxylate

C17H22N2O3 — CID 23157226

IUPACethyl 1-(2-methylphenyl)-5-(2-methylpropoxy)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(OCC(C)C)n(-c2ccccc2C)n1
InChIInChI=1S/C17H22N2O3/c1-5-21-17(20)14-10-16(22-11-12(2)3)19(18-14)15-9-7-6-8-13(15)4/h6-10,12H,5,11H2,1-4H3
InChIKeyBGEHFCRLMLDVBS-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.39
Rot. Bonds6

About ethyl 1-(2-methylphenyl)-5-(2-methylpropoxy)pyrazole-3-carboxylate

ethyl 1-(2-methylphenyl)-5-(2-methylpropoxy)pyrazole-3-carboxylate (PubChem CID 23157226) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is ethyl 1-(2-methylphenyl)-5-(2-methylpropoxy)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methylphenyl)-5-(2-methylpropoxy)pyrazole-3-carboxylate
PubChem CID23157226
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Nameethyl 1-(2-methylphenyl)-5-(2-methylpropoxy)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(OCC(C)C)n(-c2ccccc2C)n1
InChIInChI=1S/C17H22N2O3/c1-5-21-17(20)14-10-16(22-11-12(2)3)19(18-14)15-9-7-6-8-13(15)4/h6-10,12H,5,11H2,1-4H3
InChIKeyBGEHFCRLMLDVBS-UHFFFAOYSA-N
XLogP3.39
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methylphenyl)-5-(2-methylpropoxy)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(2-methylphenyl)-5-(2-methylpropoxy)pyrazole-3-carboxylate (CID 23157226) is ethyl 1-(2-methylphenyl)-5-(2-methylpropoxy)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-methylphenyl)-5-(2-methylpropoxy)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-methylphenyl)-5-(2-methylpropoxy)pyrazole-3-carboxylate is CCOC(=O)c1cc(OCC(C)C)n(-c2ccccc2C)n1.
What is the InChIKey of ethyl 1-(2-methylphenyl)-5-(2-methylpropoxy)pyrazole-3-carboxylate?
The InChIKey is BGEHFCRLMLDVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-5-21-17(20)14-10-16(22-11-12(2)3)19(18-14)15-9-7-6-8-13(15)4/h6-10,12H,5,11H2,1-4H3.
What are the key properties of ethyl 1-(2-methylphenyl)-5-(2-methylpropoxy)pyrazole-3-carboxylate?
ethyl 1-(2-methylphenyl)-5-(2-methylpropoxy)pyrazole-3-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methylphenyl)-5-(2-methylpropoxy)pyrazole-3-carboxylate is sourced from PubChem (CID 23157226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).