2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;dihydrochloride

C7H13Cl2N3O2 — CID 54592985

IUPAC2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;dihydrochloride
SMILESCl.Cl.Cn1cc(CC(N)C(=O)O)cn1
InChIInChI=1S/C7H11N3O2.2ClH/c1-10-4-5(3-9-10)2-6(8)7(11)12;;/h3-4,6H,2,8H2,1H3,(H,11,12);2*1H
InChIKeyZJWIWJBMBHSRTN-UHFFFAOYSA-N
MW242.11 g/mol
LogP0.22
Rot. Bonds3

About 2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;dihydrochloride

2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;dihydrochloride (PubChem CID 54592985) has the molecular formula C7H13Cl2N3O2 and a molecular weight of 242.11 g/mol. Its IUPAC name is 2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;dihydrochloride
PubChem CID54592985
Molecular FormulaC7H13Cl2N3O2
Molecular Weight242.11 g/mol
Exact Mass241.04
IUPAC Name2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;dihydrochloride
SMILESCl.Cl.Cn1cc(CC(N)C(=O)O)cn1
InChIInChI=1S/C7H11N3O2.2ClH/c1-10-4-5(3-9-10)2-6(8)7(11)12;;/h3-4,6H,2,8H2,1H3,(H,11,12);2*1H
InChIKeyZJWIWJBMBHSRTN-UHFFFAOYSA-N
XLogP0.22
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.11
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;dihydrochloride?
The IUPAC name of 2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;dihydrochloride (CID 54592985) is 2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;dihydrochloride.
What is the SMILES notation for 2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;dihydrochloride?
The canonical SMILES for 2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;dihydrochloride is Cl.Cl.Cn1cc(CC(N)C(=O)O)cn1.
What is the InChIKey of 2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;dihydrochloride?
The InChIKey is ZJWIWJBMBHSRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2.2ClH/c1-10-4-5(3-9-10)2-6(8)7(11)12;;/h3-4,6H,2,8H2,1H3,(H,11,12);2*1H.
What are the key properties of 2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;dihydrochloride?
2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;dihydrochloride has a molecular weight of 242.11 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;dihydrochloride is sourced from PubChem (CID 54592985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).