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

C15H14ClF2N3O4 — CID 150320487

IUPACethyl 2-[(3-chloro-2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
SMILESCCOC(=O)C(Cn1cccn1)OC(=O)Nc1c(F)ccc(Cl)c1F
InChIInChI=1S/C15H14ClF2N3O4/c1-2-24-14(22)11(8-21-7-3-6-19-21)25-15(23)20-13-10(17)5-4-9(16)12(13)18/h3-7,11H,2,8H2,1H3,(H,20,23)
InChIKeyGNNJLFDZEGDDAI-UHFFFAOYSA-N
MW373.74 g/mol
LogP3.00
Rot. Bonds6

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

ethyl 2-[(3-chloro-2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate (PubChem CID 150320487) has the molecular formula C15H14ClF2N3O4 and a molecular weight of 373.74 g/mol. Its IUPAC name is ethyl 2-[(3-chloro-2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(3-chloro-2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
PubChem CID150320487
Molecular FormulaC15H14ClF2N3O4
Molecular Weight373.74 g/mol
Exact Mass373.06
IUPAC Nameethyl 2-[(3-chloro-2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
SMILESCCOC(=O)C(Cn1cccn1)OC(=O)Nc1c(F)ccc(Cl)c1F
InChIInChI=1S/C15H14ClF2N3O4/c1-2-24-14(22)11(8-21-7-3-6-19-21)25-15(23)20-13-10(17)5-4-9(16)12(13)18/h3-7,11H,2,8H2,1H3,(H,20,23)
InChIKeyGNNJLFDZEGDDAI-UHFFFAOYSA-N
XLogP3.00
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.74
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-chloro-6-methylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
CID 150038070
ethyl 2-[(2,6-dimethylphenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate
CID 137462840
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
ethyl 2-bromo-3-pyrazol-1-ylpropanoate
CID 134975467
ethyl N-(5-chloro-2-pyrazol-1-ylphenyl)carbamate
CID 61062622
ethyl 2-[(3-methyl-1-pyrazol-1-ylbutan-2-yl)amino]propanoate
CID 114270845
methyl 2-phenyl-3-pyrazol-1-ylpropanoate
CID 64567255
methyl (2R)-2-methyl-3-pyrazol-1-ylpropanoate
CID 42574632
diethyl 2-(3-chloro-2-fluorophenyl)propanedioate
CID 86045257

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chloro-2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate?
The IUPAC name of ethyl 2-[(3-chloro-2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate (CID 150320487) is ethyl 2-[(3-chloro-2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate.
What is the SMILES notation for ethyl 2-[(3-chloro-2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate?
The canonical SMILES for ethyl 2-[(3-chloro-2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate is CCOC(=O)C(Cn1cccn1)OC(=O)Nc1c(F)ccc(Cl)c1F.
What is the InChIKey of ethyl 2-[(3-chloro-2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate?
The InChIKey is GNNJLFDZEGDDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF2N3O4/c1-2-24-14(22)11(8-21-7-3-6-19-21)25-15(23)20-13-10(17)5-4-9(16)12(13)18/h3-7,11H,2,8H2,1H3,(H,20,23).
What are the key properties of ethyl 2-[(3-chloro-2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate?
ethyl 2-[(3-chloro-2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate has a molecular weight of 373.74 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chloro-2,6-difluorophenyl)carbamoyloxy]-3-pyrazol-1-ylpropanoate is sourced from PubChem (CID 150320487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).