[2-(4-butylphenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate

C17H20N2O3 — CID 55425856

IUPAC[2-(4-butylphenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
SMILESCCCCc1ccc(C(=O)COC(=O)c2cnn(C)c2)cc1
InChIInChI=1S/C17H20N2O3/c1-3-4-5-13-6-8-14(9-7-13)16(20)12-22-17(21)15-10-18-19(2)11-15/h6-11H,3-5,12H2,1-2H3
InChIKeyADDMURGEQJZTRV-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.80
Rot. Bonds7

About [2-(4-butylphenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate

[2-(4-butylphenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate (PubChem CID 55425856) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is [2-(4-butylphenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-butylphenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
PubChem CID55425856
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name[2-(4-butylphenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
SMILESCCCCc1ccc(C(=O)COC(=O)c2cnn(C)c2)cc1
InChIInChI=1S/C17H20N2O3/c1-3-4-5-13-6-8-14(9-7-13)16(20)12-22-17(21)15-10-18-19(2)11-15/h6-11H,3-5,12H2,1-2H3
InChIKeyADDMURGEQJZTRV-UHFFFAOYSA-N
XLogP2.80
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 55425854
[2-(4-butylphenyl)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 55310829
[2-(4-butylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7211440
[2-(4-nonoxyphenyl)-2-oxoethyl] 4-heptylbenzoate
CID 3104651
[2-(4-hexylphenyl)-2-oxoethyl] pyrimidine-2-carboxylate
CID 166212804
[2-(4-butylphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18104068
2-(4-propoxyphenoxy)ethyl 1-methylpyrazole-4-carboxylate
CID 55426024
[2-(4-butylphenyl)-2-oxoethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 18102843
(2-ethoxy-2-oxoethyl) 4-butylbenzoate
CID 174942004
(4-chlorophenyl)methyl 1-methylpyrazole-4-carboxylate
CID 55425804
[2-(4-ethylphenyl)-2-oxoethyl] 1,5-dimethylpyrazole-4-carboxylate
CID 55495555
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 16575758

Frequently Asked Questions

What is the IUPAC name of [2-(4-butylphenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate?
The IUPAC name of [2-(4-butylphenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate (CID 55425856) is [2-(4-butylphenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(4-butylphenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-(4-butylphenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate is CCCCc1ccc(C(=O)COC(=O)c2cnn(C)c2)cc1.
What is the InChIKey of [2-(4-butylphenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate?
The InChIKey is ADDMURGEQJZTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-3-4-5-13-6-8-14(9-7-13)16(20)12-22-17(21)15-10-18-19(2)11-15/h6-11H,3-5,12H2,1-2H3.
What are the key properties of [2-(4-butylphenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate?
[2-(4-butylphenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylphenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 55425856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).