(2S)-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid

C13H15N3O2 — CID 83194927

IUPAC(2S)-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid
SMILESC[C@H](NCc1ccn(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C13H15N3O2/c1-10(13(17)18)14-9-11-7-8-16(15-11)12-5-3-2-4-6-12/h2-8,10,14H,9H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyOZQQPLJHRNDPTM-JTQLQIEISA-N
MW245.28 g/mol
LogP1.43
Rot. Bonds5

About (2S)-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid

(2S)-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid (PubChem CID 83194927) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is (2S)-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid
PubChem CID83194927
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name(2S)-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid
SMILESC[C@H](NCc1ccn(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C13H15N3O2/c1-10(13(17)18)14-9-11-7-8-16(15-11)12-5-3-2-4-6-12/h2-8,10,14H,9H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyOZQQPLJHRNDPTM-JTQLQIEISA-N
XLogP1.43
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[(1-phenylpyrazol-3-yl)methylamino]butan-1-ol
CID 115897847
3-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]butanamide
CID 103908798
2-cyclopropyl-2-[(1-phenylpyrazol-3-yl)methylamino]acetic acid
CID 62887278
2-[(2-phenyltriazol-4-yl)methylamino]propanoic acid
CID 54959625
4-methyl-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pentanoic acid
CID 122073188
3-methyl-N-[(1-phenylpyrazol-3-yl)methyl]butan-1-amine
CID 62887084
2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid
CID 65264157
2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid
CID 79790094
N-[(1-phenylpyrazol-3-yl)methyl]pent-1-yn-3-amine
CID 106225141
(2S)-2-[[(1S)-1-carboxy-2-(1-phenylpyrazol-3-yl)ethyl]amino]-4-methylpentanoic acid
CID 58632923
N-[(1-phenylpyrazol-3-yl)methyl]-1-thiophen-3-ylethanamine
CID 62884999
2-[(1-methylpyrazol-3-yl)methylamino]-N-phenylpropanamide
CID 78955434

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid?
The IUPAC name of (2S)-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid (CID 83194927) is (2S)-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid is C[C@H](NCc1ccn(-c2ccccc2)n1)C(=O)O.
What is the InChIKey of (2S)-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid?
The InChIKey is OZQQPLJHRNDPTM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15N3O2/c1-10(13(17)18)14-9-11-7-8-16(15-11)12-5-3-2-4-6-12/h2-8,10,14H,9H2,1H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid?
(2S)-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid has a molecular weight of 245.28 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid is sourced from PubChem (CID 83194927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).