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

C15H18ClN3O2 — CID 81494607

IUPACethyl 1-[2-amino-1-(3-chlorophenyl)propyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(c2cccc(Cl)c2)C(C)N)c1
InChIInChI=1S/C15H18ClN3O2/c1-3-21-15(20)12-8-18-19(9-12)14(10(2)17)11-5-4-6-13(16)7-11/h4-10,14H,3,17H2,1-2H3
InChIKeyHQTZKXPVMYVDNQ-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.65
Rot. Bonds5

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

ethyl 1-[2-amino-1-(3-chlorophenyl)propyl]pyrazole-4-carboxylate (PubChem CID 81494607) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is ethyl 1-[2-amino-1-(3-chlorophenyl)propyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-amino-1-(3-chlorophenyl)propyl]pyrazole-4-carboxylate
PubChem CID81494607
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Nameethyl 1-[2-amino-1-(3-chlorophenyl)propyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(c2cccc(Cl)c2)C(C)N)c1
InChIInChI=1S/C15H18ClN3O2/c1-3-21-15(20)12-8-18-19(9-12)14(10(2)17)11-5-4-6-13(16)7-11/h4-10,14H,3,17H2,1-2H3
InChIKeyHQTZKXPVMYVDNQ-UHFFFAOYSA-N
XLogP2.65
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.65
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)ethyl]pyrazole-4-carboxylate
CID 81498769
ethyl 1-(4-amino-2,2-dimethylpentan-3-yl)pyrazole-4-carboxylate
CID 81497571
3-(4-ethoxycarbonylpyrazol-1-yl)butanoic acid
CID 81498416
ethyl 1-[2-amino-1-(4-methylphenyl)ethyl]pyrazole-4-carboxylate
CID 81498506
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015
ethyl 1-[2-amino-1-(4-bromothiophen-2-yl)butyl]pyrazole-4-carboxylate
CID 81496774
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate
CID 171246110
ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396786
ethyl 1-(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)pyrazole-4-carboxylate
CID 91368257
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171246111
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-amino-1-(3-chlorophenyl)propyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-amino-1-(3-chlorophenyl)propyl]pyrazole-4-carboxylate (CID 81494607) is ethyl 1-[2-amino-1-(3-chlorophenyl)propyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-amino-1-(3-chlorophenyl)propyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-amino-1-(3-chlorophenyl)propyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C(c2cccc(Cl)c2)C(C)N)c1.
What is the InChIKey of ethyl 1-[2-amino-1-(3-chlorophenyl)propyl]pyrazole-4-carboxylate?
The InChIKey is HQTZKXPVMYVDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-3-21-15(20)12-8-18-19(9-12)14(10(2)17)11-5-4-6-13(16)7-11/h4-10,14H,3,17H2,1-2H3.
What are the key properties of ethyl 1-[2-amino-1-(3-chlorophenyl)propyl]pyrazole-4-carboxylate?
ethyl 1-[2-amino-1-(3-chlorophenyl)propyl]pyrazole-4-carboxylate has a molecular weight of 307.78 g/mol, XLogP of 2.65, 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)propyl]pyrazole-4-carboxylate is sourced from PubChem (CID 81494607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).