ethyl 2-[(2,6-dimethylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate

C17H21N3O4 — CID 137462840

IUPACethyl 2-[(2,6-dimethylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
SMILESCCOC(=O)C(Cn1cccn1)OC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C17H21N3O4/c1-4-23-16(21)14(11-20-10-6-9-18-20)24-17(22)19-15-12(2)7-5-8-13(15)3/h5-10,14H,4,11H2,1-3H3,(H,19,22)
InChIKeyUYNXZEOXFLSYPF-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.68
Rot. Bonds6

About ethyl 2-[(2,6-dimethylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate

ethyl 2-[(2,6-dimethylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate (PubChem CID 137462840) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 2-[(2,6-dimethylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(2,6-dimethylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
PubChem CID137462840
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Nameethyl 2-[(2,6-dimethylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
SMILESCCOC(=O)C(Cn1cccn1)OC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C17H21N3O4/c1-4-23-16(21)14(11-20-10-6-9-18-20)24-17(22)19-15-12(2)7-5-8-13(15)3/h5-10,14H,4,11H2,1-3H3,(H,19,22)
InChIKeyUYNXZEOXFLSYPF-UHFFFAOYSA-N
XLogP2.68
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(2-chloro-6-methylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
CID 150038070
2-[(2-methyl-6-propan-2-ylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoic acid
CID 137463301
ethyl 2-[(3-chloro-2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
CID 150320487
2-[(2-chloro-6-ethylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoic acid
CID 170188201
ethyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-(3-methylpyrazol-1-yl)propanoate
CID 137473076
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)-3-pyrazol-1-ylpropanoic acid
CID 137463529
ethyl 2-bromo-3-pyrazol-1-ylpropanoate
CID 134975467
2-amino-6-methyl-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 61459501
octadecyl N-(2,6-dimethylphenyl)carbamate
CID 10002058
ethyl 2-[(3-methyl-1-pyrazol-1-ylbutan-2-yl)amino]propanoate
CID 114270845
ethyl N-[(2,6-dimethylphenyl)carbamoylamino]carbamate
CID 4191656
ethyl 2-hydroxy-3-pyrazol-1-ylpropanoate;ethyl 2-[(2-methylcyclohexyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate;1-isocyanato-2-methylcyclohexane;2-methylcyclohexan-1-amine
CID 158743073

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,6-dimethylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate?
The IUPAC name of ethyl 2-[(2,6-dimethylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate (CID 137462840) is ethyl 2-[(2,6-dimethylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate.
What is the SMILES notation for ethyl 2-[(2,6-dimethylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate?
The canonical SMILES for ethyl 2-[(2,6-dimethylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate is CCOC(=O)C(Cn1cccn1)OC(=O)Nc1c(C)cccc1C.
What is the InChIKey of ethyl 2-[(2,6-dimethylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate?
The InChIKey is UYNXZEOXFLSYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-4-23-16(21)14(11-20-10-6-9-18-20)24-17(22)19-15-12(2)7-5-8-13(15)3/h5-10,14H,4,11H2,1-3H3,(H,19,22).
What are the key properties of ethyl 2-[(2,6-dimethylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate?
ethyl 2-[(2,6-dimethylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate has a molecular weight of 331.37 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,6-dimethylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate is sourced from PubChem (CID 137462840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).