[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 5-chloro-2-hydroxybenzoate

C16H18ClN3O4 — CID 8604097

IUPAC[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 5-chloro-2-hydroxybenzoate
SMILESCC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C16H18ClN3O4/c1-9(2)20-14(6-7-18-20)19-15(22)10(3)24-16(23)12-8-11(17)4-5-13(12)21/h4-10,21H,1-3H3,(H,19,22)/t10-/m0/s1
InChIKeyDLXRNDTWILRDIR-JTQLQIEISA-N
MW351.79 g/mol
LogP3.01
Rot. Bonds5

About [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 5-chloro-2-hydroxybenzoate

[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 5-chloro-2-hydroxybenzoate (PubChem CID 8604097) has the molecular formula C16H18ClN3O4 and a molecular weight of 351.79 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 5-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 5-chloro-2-hydroxybenzoate
PubChem CID8604097
Molecular FormulaC16H18ClN3O4
Molecular Weight351.79 g/mol
Exact Mass351.10
IUPAC Name[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 5-chloro-2-hydroxybenzoate
SMILESCC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1cc(Cl)ccc1O
InChIInChI=1S/C16H18ClN3O4/c1-9(2)20-14(6-7-18-20)19-15(22)10(3)24-16(23)12-8-11(17)4-5-13(12)21/h4-10,21H,1-3H3,(H,19,22)/t10-/m0/s1
InChIKeyDLXRNDTWILRDIR-JTQLQIEISA-N
XLogP3.01
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 5-chloro-2-hydroxybenzoate with MolForge

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Related Compounds

[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775497
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775496
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 5-chlorothiophene-2-carboxylate
CID 7146361
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862288
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862286
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 7365903
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837562
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 3-methylthiophene-2-carboxylate
CID 47004079
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7867871
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 42900975
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820514
[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 42980265

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 5-chloro-2-hydroxybenzoate?
The IUPAC name of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 5-chloro-2-hydroxybenzoate (CID 8604097) is [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 5-chloro-2-hydroxybenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 5-chloro-2-hydroxybenzoate?
The canonical SMILES for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 5-chloro-2-hydroxybenzoate is CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1cc(Cl)ccc1O.
What is the InChIKey of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 5-chloro-2-hydroxybenzoate?
The InChIKey is DLXRNDTWILRDIR-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18ClN3O4/c1-9(2)20-14(6-7-18-20)19-15(22)10(3)24-16(23)12-8-11(17)4-5-13(12)21/h4-10,21H,1-3H3,(H,19,22)/t10-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 5-chloro-2-hydroxybenzoate?
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 5-chloro-2-hydroxybenzoate has a molecular weight of 351.79 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 5-chloro-2-hydroxybenzoate is sourced from PubChem (CID 8604097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).