ethyl 1-[2-amino-1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate

C14H16ClN3O2 — CID 81498769

IUPACethyl 1-[2-amino-1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(CN)c2cccc(Cl)c2)c1
InChIInChI=1S/C14H16ClN3O2/c1-2-20-14(19)11-8-17-18(9-11)13(7-16)10-4-3-5-12(15)6-10/h3-6,8-9,13H,2,7,16H2,1H3
InChIKeyPQMWOPFOWDLFMZ-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.26
Rot. Bonds5

About ethyl 1-[2-amino-1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate

ethyl 1-[2-amino-1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate (PubChem CID 81498769) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is ethyl 1-[2-amino-1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-amino-1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate
PubChem CID81498769
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Nameethyl 1-[2-amino-1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(CN)c2cccc(Cl)c2)c1
InChIInChI=1S/C14H16ClN3O2/c1-2-20-14(19)11-8-17-18(9-11)13(7-16)10-4-3-5-12(15)6-10/h3-6,8-9,13H,2,7,16H2,1H3
InChIKeyPQMWOPFOWDLFMZ-UHFFFAOYSA-N
XLogP2.26
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate
CID 169109329
ethyl 1-[2-amino-1-(3-chlorophenyl)propyl]pyrazole-4-carboxylate
CID 81494607
ethyl 1-[2-amino-1-(4-methylphenyl)ethyl]pyrazole-4-carboxylate
CID 81498506
3-(4-ethoxycarbonylpyrazol-1-yl)butanoic acid
CID 81498416
ethyl 1-[3-fluoro-1-(4-methoxyphenyl)-3-methylbutyl]pyrazole-4-carboxylate
CID 175490496
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate
CID 171246110
ethyl 1-(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)pyrazole-4-carboxylate
CID 91368257
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171246111
ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86309605
ethyl 1-(4-amino-2,2-dimethylpentan-3-yl)pyrazole-4-carboxylate
CID 81497571
1-[1-(3-chlorophenyl)-3-(dimethylamino)propyl]pyrazol-4-amine
CID 90038122

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-amino-1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-amino-1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate (CID 81498769) is ethyl 1-[2-amino-1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-amino-1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-amino-1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C(CN)c2cccc(Cl)c2)c1.
What is the InChIKey of ethyl 1-[2-amino-1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate?
The InChIKey is PQMWOPFOWDLFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-2-20-14(19)11-8-17-18(9-11)13(7-16)10-4-3-5-12(15)6-10/h3-6,8-9,13H,2,7,16H2,1H3.
What are the key properties of ethyl 1-[2-amino-1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate?
ethyl 1-[2-amino-1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate has a molecular weight of 293.75 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-amino-1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 81498769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).