ethyl 1-(4-ethoxycarbonylphenyl)-3,5-dimethylpyrazole-4-carboxylate

C17H20N2O4 — CID 2741129

IUPACethyl 1-(4-ethoxycarbonylphenyl)-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1ccc(-n2nc(C)c(C(=O)OCC)c2C)cc1
InChIInChI=1S/C17H20N2O4/c1-5-22-16(20)13-7-9-14(10-8-13)19-12(4)15(11(3)18-19)17(21)23-6-2/h7-10H,5-6H2,1-4H3
InChIKeyBLWZWXVLDXRAPW-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.84
Rot. Bonds5

About ethyl 1-(4-ethoxycarbonylphenyl)-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-(4-ethoxycarbonylphenyl)-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 2741129) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 1-(4-ethoxycarbonylphenyl)-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-ethoxycarbonylphenyl)-3,5-dimethylpyrazole-4-carboxylate
PubChem CID2741129
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nameethyl 1-(4-ethoxycarbonylphenyl)-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1ccc(-n2nc(C)c(C(=O)OCC)c2C)cc1
InChIInChI=1S/C17H20N2O4/c1-5-22-16(20)13-7-9-14(10-8-13)19-12(4)15(11(3)18-19)17(21)23-6-2/h7-10H,5-6H2,1-4H3
InChIKeyBLWZWXVLDXRAPW-UHFFFAOYSA-N
XLogP2.84
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-ethoxycarbonylphenyl)-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-ethoxycarbonylphenyl)-3,5-dimethylpyrazole-4-carboxylate (CID 2741129) is ethyl 1-(4-ethoxycarbonylphenyl)-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-ethoxycarbonylphenyl)-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-ethoxycarbonylphenyl)-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1ccc(-n2nc(C)c(C(=O)OCC)c2C)cc1.
What is the InChIKey of ethyl 1-(4-ethoxycarbonylphenyl)-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is BLWZWXVLDXRAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-5-22-16(20)13-7-9-14(10-8-13)19-12(4)15(11(3)18-19)17(21)23-6-2/h7-10H,5-6H2,1-4H3.
What are the key properties of ethyl 1-(4-ethoxycarbonylphenyl)-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-(4-ethoxycarbonylphenyl)-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-ethoxycarbonylphenyl)-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 2741129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).