(2S)-2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoic acid;hydrochloride

C7H11Cl2N3O2 — CID 146676036

IUPAC(2S)-2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoic acid;hydrochloride
SMILESCl.Cn1cc(Cl)c(C[C@H](N)C(=O)O)n1
InChIInChI=1S/C7H10ClN3O2.ClH/c1-11-3-4(8)6(10-11)2-5(9)7(12)13;/h3,5H,2,9H2,1H3,(H,12,13);1H/t5-;/m0./s1
InChIKeyNONNXTRNMRQAHN-JEDNCBNOSA-N
MW240.09 g/mol
LogP0.45
Rot. Bonds3

About (2S)-2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoic acid;hydrochloride

(2S)-2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoic acid;hydrochloride (PubChem CID 146676036) has the molecular formula C7H11Cl2N3O2 and a molecular weight of 240.09 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoic acid;hydrochloride
PubChem CID146676036
Molecular FormulaC7H11Cl2N3O2
Molecular Weight240.09 g/mol
Exact Mass239.02
IUPAC Name(2S)-2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoic acid;hydrochloride
SMILESCl.Cn1cc(Cl)c(C[C@H](N)C(=O)O)n1
InChIInChI=1S/C7H10ClN3O2.ClH/c1-11-3-4(8)6(10-11)2-5(9)7(12)13;/h3,5H,2,9H2,1H3,(H,12,13);1H/t5-;/m0./s1
InChIKeyNONNXTRNMRQAHN-JEDNCBNOSA-N
XLogP0.45
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.09
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoic acid;hydrochloride (CID 146676036) is (2S)-2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoic acid;hydrochloride is Cl.Cn1cc(Cl)c(C[C@H](N)C(=O)O)n1.
What is the InChIKey of (2S)-2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoic acid;hydrochloride?
The InChIKey is NONNXTRNMRQAHN-JEDNCBNOSA-N. The full InChI is InChI=1S/C7H10ClN3O2.ClH/c1-11-3-4(8)6(10-11)2-5(9)7(12)13;/h3,5H,2,9H2,1H3,(H,12,13);1H/t5-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoic acid;hydrochloride?
(2S)-2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoic acid;hydrochloride has a molecular weight of 240.09 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 146676036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).