ethyl 2-[(2-chloro-6-methylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate

C16H18ClN3O4 — CID 150038070

IUPACethyl 2-[(2-chloro-6-methylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
SMILESCCOC(=O)C(Cn1cccn1)OC(=O)Nc1c(C)cccc1Cl
InChIInChI=1S/C16H18ClN3O4/c1-3-23-15(21)13(10-20-9-5-8-18-20)24-16(22)19-14-11(2)6-4-7-12(14)17/h4-9,13H,3,10H2,1-2H3,(H,19,22)
InChIKeyDIROTGDKNBZUNQ-UHFFFAOYSA-N
MW351.79 g/mol
LogP3.03
Rot. Bonds6

About ethyl 2-[(2-chloro-6-methylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate

ethyl 2-[(2-chloro-6-methylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate (PubChem CID 150038070) has the molecular formula C16H18ClN3O4 and a molecular weight of 351.79 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-6-methylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-6-methylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
PubChem CID150038070
Molecular FormulaC16H18ClN3O4
Molecular Weight351.79 g/mol
Exact Mass351.10
IUPAC Nameethyl 2-[(2-chloro-6-methylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
SMILESCCOC(=O)C(Cn1cccn1)OC(=O)Nc1c(C)cccc1Cl
InChIInChI=1S/C16H18ClN3O4/c1-3-23-15(21)13(10-20-9-5-8-18-20)24-16(22)19-14-11(2)6-4-7-12(14)17/h4-9,13H,3,10H2,1-2H3,(H,19,22)
InChIKeyDIROTGDKNBZUNQ-UHFFFAOYSA-N
XLogP3.03
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(2,6-dimethylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
CID 137462840
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
2-[(2-methyl-6-propan-2-ylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoic acid
CID 137463301
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
2-[(2-chloro-6-methylphenyl)carbamoyloxy]ethyl-dimethylazanium chloride
CID 30036
N-(2,6-dichlorophenyl)-2-pyrazol-1-ylacetamide
CID 110690005
2-amino-N-(2-chloro-6-methylphenyl)pentanamide
CID 66254750
(2R)-2-amino-N-(2-chloro-6-methylphenyl)butanamide
CID 66255891
ethyl 2-bromo-3-pyrazol-1-ylpropanoate
CID 134975467
(2S)-2-amino-N-(2-chloro-6-methylphenyl)hexanamide
CID 107145880

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloro-6-methylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate?
The IUPAC name of ethyl 2-[(2-chloro-6-methylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate (CID 150038070) is ethyl 2-[(2-chloro-6-methylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate.
What is the SMILES notation for ethyl 2-[(2-chloro-6-methylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate?
The canonical SMILES for ethyl 2-[(2-chloro-6-methylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate is CCOC(=O)C(Cn1cccn1)OC(=O)Nc1c(C)cccc1Cl.
What is the InChIKey of ethyl 2-[(2-chloro-6-methylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate?
The InChIKey is DIROTGDKNBZUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O4/c1-3-23-15(21)13(10-20-9-5-8-18-20)24-16(22)19-14-11(2)6-4-7-12(14)17/h4-9,13H,3,10H2,1-2H3,(H,19,22).
What are the key properties of ethyl 2-[(2-chloro-6-methylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate?
ethyl 2-[(2-chloro-6-methylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate has a molecular weight of 351.79 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloro-6-methylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate is sourced from PubChem (CID 150038070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).