5-methyl-2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid

C20H27N3O3 — CID 3540028

IUPAC5-methyl-2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid
SMILESCC(C)CCC(C(=O)O)C(C)CC(=O)Nc1ccn(-c2ccccc2)n1
InChIInChI=1S/C20H27N3O3/c1-14(2)9-10-17(20(25)26)15(3)13-19(24)21-18-11-12-23(22-18)16-7-5-4-6-8-16/h4-8,11-12,14-15,17H,9-10,13H2,1-3H3,(H,25,26)(H,21,22,24)
InChIKeyVHLWRSHMNSBDCC-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.97
Rot. Bonds9

About 5-methyl-2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid

5-methyl-2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid (PubChem CID 3540028) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 5-methyl-2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid
PubChem CID3540028
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name5-methyl-2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid
SMILESCC(C)CCC(C(=O)O)C(C)CC(=O)Nc1ccn(-c2ccccc2)n1
InChIInChI=1S/C20H27N3O3/c1-14(2)9-10-17(20(25)26)15(3)13-19(24)21-18-11-12-23(22-18)16-7-5-4-6-8-16/h4-8,11-12,14-15,17H,9-10,13H2,1-3H3,(H,25,26)(H,21,22,24)
InChIKeyVHLWRSHMNSBDCC-UHFFFAOYSA-N
XLogP3.97
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid?
The IUPAC name of 5-methyl-2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid (CID 3540028) is 5-methyl-2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid.
What is the SMILES notation for 5-methyl-2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid?
The canonical SMILES for 5-methyl-2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid is CC(C)CCC(C(=O)O)C(C)CC(=O)Nc1ccn(-c2ccccc2)n1.
What is the InChIKey of 5-methyl-2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid?
The InChIKey is VHLWRSHMNSBDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14(2)9-10-17(20(25)26)15(3)13-19(24)21-18-11-12-23(22-18)16-7-5-4-6-8-16/h4-8,11-12,14-15,17H,9-10,13H2,1-3H3,(H,25,26)(H,21,22,24).
What are the key properties of 5-methyl-2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid?
5-methyl-2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid has a molecular weight of 357.45 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid is sourced from PubChem (CID 3540028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).