ethyl (3R)-2-(4-chlorophenyl)-3-ethoxy-3,4-dihydropyrazole-5-carboxylate

C14H17ClN2O3 — CID 124709359

IUPACethyl (3R)-2-(4-chlorophenyl)-3-ethoxy-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](OCC)C1
InChIInChI=1S/C14H17ClN2O3/c1-3-19-13-9-12(14(18)20-4-2)16-17(13)11-7-5-10(15)6-8-11/h5-8,13H,3-4,9H2,1-2H3/t13-/m1/s1
InChIKeyJIVVGKUXIUJWHO-CYBMUJFWSA-N
MW296.75 g/mol
LogP2.83
Rot. Bonds5

About ethyl (3R)-2-(4-chlorophenyl)-3-ethoxy-3,4-dihydropyrazole-5-carboxylate

ethyl (3R)-2-(4-chlorophenyl)-3-ethoxy-3,4-dihydropyrazole-5-carboxylate (PubChem CID 124709359) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is ethyl (3R)-2-(4-chlorophenyl)-3-ethoxy-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-2-(4-chlorophenyl)-3-ethoxy-3,4-dihydropyrazole-5-carboxylate
PubChem CID124709359
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Nameethyl (3R)-2-(4-chlorophenyl)-3-ethoxy-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](OCC)C1
InChIInChI=1S/C14H17ClN2O3/c1-3-19-13-9-12(14(18)20-4-2)16-17(13)11-7-5-10(15)6-8-11/h5-8,13H,3-4,9H2,1-2H3/t13-/m1/s1
InChIKeyJIVVGKUXIUJWHO-CYBMUJFWSA-N
XLogP2.83
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2,3-bis(4-chlorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 19908446
ethyl 2-(4-chlorophenyl)-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-3,4-dihydropyrazole-5-carboxylate
CID 163690249
(3S)-2-(3-chlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid
CID 95657417
2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3,4-dihydropyrazole-3-carboxylic acid
CID 75358014
ethyl 2-(4-bromophenyl)-3-cyano-3,4-dihydropyrazole-5-carboxylate
CID 14085382
3-O-tert-butyl 5-O-ethyl 2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-3,5-dicarboxylate
CID 67764413
ethyl 3-diethoxyphosphoryl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 170722113
ethyl 2-(4-chlorophenyl)-3,4-dihydropyrazole-3-carboxylate
CID 70901273
ethyl 3-[(3,4-difluorophenyl)-methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 56507125
ethyl 3-naphthalen-2-yl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 170722092
methyl (3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 1214823
3-O-ethyl 5-O-[(2S)-2-methylbutyl] (3S)-2-(4-methylphenyl)-3,4-dihydropyrazole-3,5-dicarboxylate
CID 101346321

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2-(4-chlorophenyl)-3-ethoxy-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl (3R)-2-(4-chlorophenyl)-3-ethoxy-3,4-dihydropyrazole-5-carboxylate (CID 124709359) is ethyl (3R)-2-(4-chlorophenyl)-3-ethoxy-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl (3R)-2-(4-chlorophenyl)-3-ethoxy-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl (3R)-2-(4-chlorophenyl)-3-ethoxy-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](OCC)C1.
What is the InChIKey of ethyl (3R)-2-(4-chlorophenyl)-3-ethoxy-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is JIVVGKUXIUJWHO-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-3-19-13-9-12(14(18)20-4-2)16-17(13)11-7-5-10(15)6-8-11/h5-8,13H,3-4,9H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl (3R)-2-(4-chlorophenyl)-3-ethoxy-3,4-dihydropyrazole-5-carboxylate?
ethyl (3R)-2-(4-chlorophenyl)-3-ethoxy-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 296.75 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2-(4-chlorophenyl)-3-ethoxy-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 124709359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).