ethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-chlorophenyl)pyrazole-5-carboxylate;dihydrochloride

C15H20Cl3N3O3 — CID 141454887

IUPACethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-chlorophenyl)pyrazole-5-carboxylate;dihydrochloride
SMILESCCOC(=O)c1cc(-c2cccc(Cl)c2)nn1C(CN)CO.Cl.Cl
InChIInChI=1S/C15H18ClN3O3.2ClH/c1-2-22-15(21)14-7-13(10-4-3-5-11(16)6-10)18-19(14)12(8-17)9-20;;/h3-7,12,20H,2,8-9,17H2,1H3;2*1H
InChIKeyNEAFIXDWEVBOQB-UHFFFAOYSA-N
MW396.70 g/mol
LogP2.72
Rot. Bonds6

About ethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-chlorophenyl)pyrazole-5-carboxylate;dihydrochloride

ethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-chlorophenyl)pyrazole-5-carboxylate;dihydrochloride (PubChem CID 141454887) has the molecular formula C15H20Cl3N3O3 and a molecular weight of 396.70 g/mol. Its IUPAC name is ethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-chlorophenyl)pyrazole-5-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-chlorophenyl)pyrazole-5-carboxylate;dihydrochloride
PubChem CID141454887
Molecular FormulaC15H20Cl3N3O3
Molecular Weight396.70 g/mol
Exact Mass395.06
IUPAC Nameethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-chlorophenyl)pyrazole-5-carboxylate;dihydrochloride
SMILESCCOC(=O)c1cc(-c2cccc(Cl)c2)nn1C(CN)CO.Cl.Cl
InChIInChI=1S/C15H18ClN3O3.2ClH/c1-2-22-15(21)14-7-13(10-4-3-5-11(16)6-10)18-19(14)12(8-17)9-20;;/h3-7,12,20H,2,8-9,17H2,1H3;2*1H
InChIKeyNEAFIXDWEVBOQB-UHFFFAOYSA-N
XLogP2.72
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.70
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-chlorophenyl)pyrazole-5-carboxylate;dihydrochloride?
The IUPAC name of ethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-chlorophenyl)pyrazole-5-carboxylate;dihydrochloride (CID 141454887) is ethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-chlorophenyl)pyrazole-5-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-chlorophenyl)pyrazole-5-carboxylate;dihydrochloride?
The canonical SMILES for ethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-chlorophenyl)pyrazole-5-carboxylate;dihydrochloride is CCOC(=O)c1cc(-c2cccc(Cl)c2)nn1C(CN)CO.Cl.Cl.
What is the InChIKey of ethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-chlorophenyl)pyrazole-5-carboxylate;dihydrochloride?
The InChIKey is NEAFIXDWEVBOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O3.2ClH/c1-2-22-15(21)14-7-13(10-4-3-5-11(16)6-10)18-19(14)12(8-17)9-20;;/h3-7,12,20H,2,8-9,17H2,1H3;2*1H.
What are the key properties of ethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-chlorophenyl)pyrazole-5-carboxylate;dihydrochloride?
ethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-chlorophenyl)pyrazole-5-carboxylate;dihydrochloride has a molecular weight of 396.70 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-chlorophenyl)pyrazole-5-carboxylate;dihydrochloride is sourced from PubChem (CID 141454887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).