[2-(4-ethylphenyl)-2-oxoethyl] 1,5-dimethylpyrazole-4-carboxylate

C16H18N2O3 — CID 55495555

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] 1,5-dimethylpyrazole-4-carboxylate
SMILESCCc1ccc(C(=O)COC(=O)c2cnn(C)c2C)cc1
InChIInChI=1S/C16H18N2O3/c1-4-12-5-7-13(8-6-12)15(19)10-21-16(20)14-9-17-18(3)11(14)2/h5-9H,4,10H2,1-3H3
InChIKeyCKMHCPNTGASYOV-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.33
Rot. Bonds5

About [2-(4-ethylphenyl)-2-oxoethyl] 1,5-dimethylpyrazole-4-carboxylate

[2-(4-ethylphenyl)-2-oxoethyl] 1,5-dimethylpyrazole-4-carboxylate (PubChem CID 55495555) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] 1,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] 1,5-dimethylpyrazole-4-carboxylate
PubChem CID55495555
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] 1,5-dimethylpyrazole-4-carboxylate
SMILESCCc1ccc(C(=O)COC(=O)c2cnn(C)c2C)cc1
InChIInChI=1S/C16H18N2O3/c1-4-12-5-7-13(8-6-12)15(19)10-21-16(20)14-9-17-18(3)11(14)2/h5-9H,4,10H2,1-3H3
InChIKeyCKMHCPNTGASYOV-UHFFFAOYSA-N
XLogP2.33
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 1,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 1,5-dimethylpyrazole-4-carboxylate (CID 55495555) is [2-(4-ethylphenyl)-2-oxoethyl] 1,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] 1,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] 1,5-dimethylpyrazole-4-carboxylate is CCc1ccc(C(=O)COC(=O)c2cnn(C)c2C)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] 1,5-dimethylpyrazole-4-carboxylate?
The InChIKey is CKMHCPNTGASYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-4-12-5-7-13(8-6-12)15(19)10-21-16(20)14-9-17-18(3)11(14)2/h5-9H,4,10H2,1-3H3.
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] 1,5-dimethylpyrazole-4-carboxylate?
[2-(4-ethylphenyl)-2-oxoethyl] 1,5-dimethylpyrazole-4-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] 1,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 55495555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).