(2S)-2-amino-3-[6-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]propanoic acid

C18H16ClN7O2 — CID 175222744

IUPAC(2S)-2-amino-3-[6-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]propanoic acid
SMILESCn1cc(-c2nc(-c3ccc(Cl)cc3)cn3nc(C[C@H](N)C(=O)O)nc23)cn1
InChIInChI=1S/C18H16ClN7O2/c1-25-8-11(7-21-25)16-17-23-15(6-13(20)18(27)28)24-26(17)9-14(22-16)10-2-4-12(19)5-3-10/h2-5,7-9,13H,6,20H2,1H3,(H,27,28)/t13-/m0/s1
InChIKeyXGWOANIDEGYQNP-ZDUSSCGKSA-N
MW397.83 g/mol
LogP1.80
Rot. Bonds5

About (2S)-2-amino-3-[6-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]propanoic acid

(2S)-2-amino-3-[6-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]propanoic acid (PubChem CID 175222744) has the molecular formula C18H16ClN7O2 and a molecular weight of 397.83 g/mol. Its IUPAC name is (2S)-2-amino-3-[6-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[6-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]propanoic acid
PubChem CID175222744
Molecular FormulaC18H16ClN7O2
Molecular Weight397.83 g/mol
Exact Mass397.11
IUPAC Name(2S)-2-amino-3-[6-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]propanoic acid
SMILESCn1cc(-c2nc(-c3ccc(Cl)cc3)cn3nc(C[C@H](N)C(=O)O)nc23)cn1
InChIInChI=1S/C18H16ClN7O2/c1-25-8-11(7-21-25)16-17-23-15(6-13(20)18(27)28)24-26(17)9-14(22-16)10-2-4-12(19)5-3-10/h2-5,7-9,13H,6,20H2,1H3,(H,27,28)/t13-/m0/s1
InChIKeyXGWOANIDEGYQNP-ZDUSSCGKSA-N
XLogP1.80
TPSA124.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.83
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[6-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[6-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]propanoic acid (CID 175222744) is (2S)-2-amino-3-[6-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[6-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[6-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]propanoic acid is Cn1cc(-c2nc(-c3ccc(Cl)cc3)cn3nc(C[C@H](N)C(=O)O)nc23)cn1.
What is the InChIKey of (2S)-2-amino-3-[6-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The InChIKey is XGWOANIDEGYQNP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16ClN7O2/c1-25-8-11(7-21-25)16-17-23-15(6-13(20)18(27)28)24-26(17)9-14(22-16)10-2-4-12(19)5-3-10/h2-5,7-9,13H,6,20H2,1H3,(H,27,28)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-3-[6-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]propanoic acid?
(2S)-2-amino-3-[6-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]propanoic acid has a molecular weight of 397.83 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[6-(4-chlorophenyl)-8-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]propanoic acid is sourced from PubChem (CID 175222744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).