diethyl 2-(5-chloro-2-pyrazol-1-ylphenyl)propanedioate

C16H17ClN2O4 — CID 71723825

IUPACdiethyl 2-(5-chloro-2-pyrazol-1-ylphenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cc(Cl)ccc1-n1cccn1
InChIInChI=1S/C16H17ClN2O4/c1-3-22-15(20)14(16(21)23-4-2)12-10-11(17)6-7-13(12)19-9-5-8-18-19/h5-10,14H,3-4H2,1-2H3
InChIKeyJRYLPFNOUGJXJG-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.74
Rot. Bonds6

About diethyl 2-(5-chloro-2-pyrazol-1-ylphenyl)propanedioate

diethyl 2-(5-chloro-2-pyrazol-1-ylphenyl)propanedioate (PubChem CID 71723825) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is diethyl 2-(5-chloro-2-pyrazol-1-ylphenyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(5-chloro-2-pyrazol-1-ylphenyl)propanedioate
PubChem CID71723825
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Namediethyl 2-(5-chloro-2-pyrazol-1-ylphenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cc(Cl)ccc1-n1cccn1
InChIInChI=1S/C16H17ClN2O4/c1-3-22-15(20)14(16(21)23-4-2)12-10-11(17)6-7-13(12)19-9-5-8-18-19/h5-10,14H,3-4H2,1-2H3
InChIKeyJRYLPFNOUGJXJG-UHFFFAOYSA-N
XLogP2.74
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(5-chloro-2-pyrazol-1-ylphenyl)carbamate
CID 61062622
ethyl 2-hydroxy-2-(2-pyrazol-1-ylphenyl)acetate
CID 117367533
diethyl 2-(1-pyrazol-1-ylnaphthalen-2-yl)propanedioate
CID 71723968
diethyl 2-(2-bromo-4-chlorophenyl)propanedioate
CID 177019430
2-amino-N-(5-chloro-2-pyrazol-1-ylphenyl)-3-methoxypropanamide
CID 81082949
N-(5-chloro-2-pyrazol-1-ylphenyl)-2-(propan-2-ylamino)acetamide
CID 60927204
4-amino-N-(5-chloro-2-pyrazol-1-ylphenyl)-3-methoxybutanamide
CID 103154914
1-(2-chloro-4-ethoxyphenyl)pyrazole
CID 91589970
N-(5-chloro-2-pyrazol-1-ylphenyl)-3-(ethylamino)-2-methylpropanamide
CID 62852915
(2S)-2-amino-N-(5-chloro-2-pyrazol-1-ylphenyl)-3-methylbutanamide
CID 61179959
diethyl 2-(2-chloro-3-pyridinyl)propanedioate
CID 141446952
(4-chloro-2-pyrazol-1-ylphenyl)methanol
CID 114845909

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5-chloro-2-pyrazol-1-ylphenyl)propanedioate?
The IUPAC name of diethyl 2-(5-chloro-2-pyrazol-1-ylphenyl)propanedioate (CID 71723825) is diethyl 2-(5-chloro-2-pyrazol-1-ylphenyl)propanedioate.
What is the SMILES notation for diethyl 2-(5-chloro-2-pyrazol-1-ylphenyl)propanedioate?
The canonical SMILES for diethyl 2-(5-chloro-2-pyrazol-1-ylphenyl)propanedioate is CCOC(=O)C(C(=O)OCC)c1cc(Cl)ccc1-n1cccn1.
What is the InChIKey of diethyl 2-(5-chloro-2-pyrazol-1-ylphenyl)propanedioate?
The InChIKey is JRYLPFNOUGJXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-3-22-15(20)14(16(21)23-4-2)12-10-11(17)6-7-13(12)19-9-5-8-18-19/h5-10,14H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(5-chloro-2-pyrazol-1-ylphenyl)propanedioate?
diethyl 2-(5-chloro-2-pyrazol-1-ylphenyl)propanedioate has a molecular weight of 336.78 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-chloro-2-pyrazol-1-ylphenyl)propanedioate is sourced from PubChem (CID 71723825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).