methyl (2S)-2-amino-3-[4-(2-methylpyrazol-3-yl)phenyl]propanoate;dihydrochloride

C14H19Cl2N3O2 — CID 66719717

IUPACmethyl (2S)-2-amino-3-[4-(2-methylpyrazol-3-yl)phenyl]propanoate;dihydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccc(-c2ccnn2C)cc1.Cl.Cl
InChIInChI=1S/C14H17N3O2.2ClH/c1-17-13(7-8-16-17)11-5-3-10(4-6-11)9-12(15)14(18)19-2;;/h3-8,12H,9,15H2,1-2H3;2*1H/t12-;;/m0../s1
InChIKeyHBIVMGDVKRRTDK-LTCKWSDVSA-N
MW332.23 g/mol
LogP1.97
Rot. Bonds4

About methyl (2S)-2-amino-3-[4-(2-methylpyrazol-3-yl)phenyl]propanoate;dihydrochloride

methyl (2S)-2-amino-3-[4-(2-methylpyrazol-3-yl)phenyl]propanoate;dihydrochloride (PubChem CID 66719717) has the molecular formula C14H19Cl2N3O2 and a molecular weight of 332.23 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-(2-methylpyrazol-3-yl)phenyl]propanoate;dihydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-(2-methylpyrazol-3-yl)phenyl]propanoate;dihydrochloride
PubChem CID66719717
Molecular FormulaC14H19Cl2N3O2
Molecular Weight332.23 g/mol
Exact Mass331.09
IUPAC Namemethyl (2S)-2-amino-3-[4-(2-methylpyrazol-3-yl)phenyl]propanoate;dihydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccc(-c2ccnn2C)cc1.Cl.Cl
InChIInChI=1S/C14H17N3O2.2ClH/c1-17-13(7-8-16-17)11-5-3-10(4-6-11)9-12(15)14(18)19-2;;/h3-8,12H,9,15H2,1-2H3;2*1H/t12-;;/m0../s1
InChIKeyHBIVMGDVKRRTDK-LTCKWSDVSA-N
XLogP1.97
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate
CID 66719580
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251
methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66719586
methyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride
CID 46172850
methyl (2S)-2-amino-3-[4-(2,6-difluoro-4-pyridinyl)phenyl]propanoate
CID 66719443
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
(2R)-4-[4-(2-methylpyrazol-3-yl)phenyl]butan-2-amine
CID 125424019
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-(2-methylpyrazol-3-yl)phenyl]propanoate;dihydrochloride?
The IUPAC name of methyl (2S)-2-amino-3-[4-(2-methylpyrazol-3-yl)phenyl]propanoate;dihydrochloride (CID 66719717) is methyl (2S)-2-amino-3-[4-(2-methylpyrazol-3-yl)phenyl]propanoate;dihydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-(2-methylpyrazol-3-yl)phenyl]propanoate;dihydrochloride?
The canonical SMILES for methyl (2S)-2-amino-3-[4-(2-methylpyrazol-3-yl)phenyl]propanoate;dihydrochloride is COC(=O)[C@@H](N)Cc1ccc(-c2ccnn2C)cc1.Cl.Cl.
What is the InChIKey of methyl (2S)-2-amino-3-[4-(2-methylpyrazol-3-yl)phenyl]propanoate;dihydrochloride?
The InChIKey is HBIVMGDVKRRTDK-LTCKWSDVSA-N. The full InChI is InChI=1S/C14H17N3O2.2ClH/c1-17-13(7-8-16-17)11-5-3-10(4-6-11)9-12(15)14(18)19-2;;/h3-8,12H,9,15H2,1-2H3;2*1H/t12-;;/m0../s1.
What are the key properties of methyl (2S)-2-amino-3-[4-(2-methylpyrazol-3-yl)phenyl]propanoate;dihydrochloride?
methyl (2S)-2-amino-3-[4-(2-methylpyrazol-3-yl)phenyl]propanoate;dihydrochloride has a molecular weight of 332.23 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-(2-methylpyrazol-3-yl)phenyl]propanoate;dihydrochloride is sourced from PubChem (CID 66719717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).