ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate;dihydrochloride

C15H21Cl2N3O2 — CID 132585364

IUPACethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate;dihydrochloride
SMILESCCOC(=O)C(N)Cc1cnn(Cc2ccccc2)c1.Cl.Cl
InChIInChI=1S/C15H19N3O2.2ClH/c1-2-20-15(19)14(16)8-13-9-17-18(11-13)10-12-6-4-3-5-7-12;;/h3-7,9,11,14H,2,8,10,16H2,1H3;2*1H
InChIKeyOOLZRICTVUAGDY-UHFFFAOYSA-N
MW346.26 g/mol
LogP2.21
Rot. Bonds6

About ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate;dihydrochloride

ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate;dihydrochloride (PubChem CID 132585364) has the molecular formula C15H21Cl2N3O2 and a molecular weight of 346.26 g/mol. Its IUPAC name is ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate;dihydrochloride.

Molecular Properties

Compound Nameethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate;dihydrochloride
PubChem CID132585364
Molecular FormulaC15H21Cl2N3O2
Molecular Weight346.26 g/mol
Exact Mass345.10
IUPAC Nameethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate;dihydrochloride
SMILESCCOC(=O)C(N)Cc1cnn(Cc2ccccc2)c1.Cl.Cl
InChIInChI=1S/C15H19N3O2.2ClH/c1-2-20-15(19)14(16)8-13-9-17-18(11-13)10-12-6-4-3-5-7-12;;/h3-7,9,11,14H,2,8,10,16H2,1H3;2*1H
InChIKeyOOLZRICTVUAGDY-UHFFFAOYSA-N
XLogP2.21
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate
CID 83440945
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ethyl 2-[(1-benzylpyrazol-4-yl)methylamino]propanoate
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ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
2-amino-N-[(1-benzylpyrazol-4-yl)methyl]pentanamide
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ethyl 2-amino-3-phenylpropanoate;isocyanic acid
CID 175019136
3-ethoxy-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3-oxopropanoic acid
CID 90922776
ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-[ethyl(naphthalen-2-yl)amino]-3-oxopropanoate
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ethyl 2-[(1-benzylpyrazol-4-yl)methyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
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2-amino-N-(1-benzylpyrazol-4-yl)-3-methoxypropanamide
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(2S)-2-amino-3-benzylbutanedioic acid;ethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 89183775

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate;dihydrochloride?
The IUPAC name of ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate;dihydrochloride (CID 132585364) is ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate;dihydrochloride.
What is the SMILES notation for ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate;dihydrochloride?
The canonical SMILES for ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate;dihydrochloride is CCOC(=O)C(N)Cc1cnn(Cc2ccccc2)c1.Cl.Cl.
What is the InChIKey of ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate;dihydrochloride?
The InChIKey is OOLZRICTVUAGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2.2ClH/c1-2-20-15(19)14(16)8-13-9-17-18(11-13)10-12-6-4-3-5-7-12;;/h3-7,9,11,14H,2,8,10,16H2,1H3;2*1H.
What are the key properties of ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate;dihydrochloride?
ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate;dihydrochloride has a molecular weight of 346.26 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(1-benzylpyrazol-4-yl)propanoate;dihydrochloride is sourced from PubChem (CID 132585364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).