(2S,3R)-N,3-dihydroxy-2-[3-oxo-6-(2-phenylethynyl)-1H-indazol-2-yl]butanamide

C19H17N3O4 — CID 58412761

IUPAC(2S,3R)-N,3-dihydroxy-2-[3-oxo-6-(2-phenylethynyl)-1H-indazol-2-yl]butanamide
SMILESC[C@@H](O)[C@@H](C(=O)NO)n1[nH]c2cc(C#Cc3ccccc3)ccc2c1=O
InChIInChI=1S/C19H17N3O4/c1-12(23)17(18(24)21-26)22-19(25)15-10-9-14(11-16(15)20-22)8-7-13-5-3-2-4-6-13/h2-6,9-12,17,20,23,26H,1H3,(H,21,24)/t12-,17+/m1/s1
InChIKeyYVUWWXGEAKZKOR-PXAZEXFGSA-N
MW351.36 g/mol
LogP1.16
Rot. Bonds3

About (2S,3R)-N,3-dihydroxy-2-[3-oxo-6-(2-phenylethynyl)-1H-indazol-2-yl]butanamide

(2S,3R)-N,3-dihydroxy-2-[3-oxo-6-(2-phenylethynyl)-1H-indazol-2-yl]butanamide (PubChem CID 58412761) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is (2S,3R)-N,3-dihydroxy-2-[3-oxo-6-(2-phenylethynyl)-1H-indazol-2-yl]butanamide.

Molecular Properties

Compound Name(2S,3R)-N,3-dihydroxy-2-[3-oxo-6-(2-phenylethynyl)-1H-indazol-2-yl]butanamide
PubChem CID58412761
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name(2S,3R)-N,3-dihydroxy-2-[3-oxo-6-(2-phenylethynyl)-1H-indazol-2-yl]butanamide
SMILESC[C@@H](O)[C@@H](C(=O)NO)n1[nH]c2cc(C#Cc3ccccc3)ccc2c1=O
InChIInChI=1S/C19H17N3O4/c1-12(23)17(18(24)21-26)22-19(25)15-10-9-14(11-16(15)20-22)8-7-13-5-3-2-4-6-13/h2-6,9-12,17,20,23,26H,1H3,(H,21,24)/t12-,17+/m1/s1
InChIKeyYVUWWXGEAKZKOR-PXAZEXFGSA-N
XLogP1.16
TPSA107.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N,3-dihydroxy-2-[3-oxo-6-(2-phenylethynyl)-1H-indazol-2-yl]butanamide?
The IUPAC name of (2S,3R)-N,3-dihydroxy-2-[3-oxo-6-(2-phenylethynyl)-1H-indazol-2-yl]butanamide (CID 58412761) is (2S,3R)-N,3-dihydroxy-2-[3-oxo-6-(2-phenylethynyl)-1H-indazol-2-yl]butanamide.
What is the SMILES notation for (2S,3R)-N,3-dihydroxy-2-[3-oxo-6-(2-phenylethynyl)-1H-indazol-2-yl]butanamide?
The canonical SMILES for (2S,3R)-N,3-dihydroxy-2-[3-oxo-6-(2-phenylethynyl)-1H-indazol-2-yl]butanamide is C[C@@H](O)[C@@H](C(=O)NO)n1[nH]c2cc(C#Cc3ccccc3)ccc2c1=O.
What is the InChIKey of (2S,3R)-N,3-dihydroxy-2-[3-oxo-6-(2-phenylethynyl)-1H-indazol-2-yl]butanamide?
The InChIKey is YVUWWXGEAKZKOR-PXAZEXFGSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-12(23)17(18(24)21-26)22-19(25)15-10-9-14(11-16(15)20-22)8-7-13-5-3-2-4-6-13/h2-6,9-12,17,20,23,26H,1H3,(H,21,24)/t12-,17+/m1/s1.
What are the key properties of (2S,3R)-N,3-dihydroxy-2-[3-oxo-6-(2-phenylethynyl)-1H-indazol-2-yl]butanamide?
(2S,3R)-N,3-dihydroxy-2-[3-oxo-6-(2-phenylethynyl)-1H-indazol-2-yl]butanamide has a molecular weight of 351.36 g/mol, XLogP of 1.16, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N,3-dihydroxy-2-[3-oxo-6-(2-phenylethynyl)-1H-indazol-2-yl]butanamide is sourced from PubChem (CID 58412761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).