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

C19H25N3O3 — CID 657765

IUPAC2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid
SMILESCCCCC(C(=O)O)C(C)CC(=O)Nc1ccn(-c2ccccc2)n1
InChIInChI=1S/C19H25N3O3/c1-3-4-10-16(19(24)25)14(2)13-18(23)20-17-11-12-22(21-17)15-8-6-5-7-9-15/h5-9,11-12,14,16H,3-4,10,13H2,1-2H3,(H,24,25)(H,20,21,23)
InChIKeyOUABTEZBKXLQFA-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.73
Rot. Bonds9

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

2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid (PubChem CID 657765) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid.

Molecular Properties

Compound Name2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid
PubChem CID657765
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid
SMILESCCCCC(C(=O)O)C(C)CC(=O)Nc1ccn(-c2ccccc2)n1
InChIInChI=1S/C19H25N3O3/c1-3-4-10-16(19(24)25)14(2)13-18(23)20-17-11-12-22(21-17)15-8-6-5-7-9-15/h5-9,11-12,14,16H,3-4,10,13H2,1-2H3,(H,24,25)(H,20,21,23)
InChIKeyOUABTEZBKXLQFA-UHFFFAOYSA-N
XLogP3.73
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-Methyl-2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid
CID 3540028
2-[3-Oxo-3-[(1-phenylpyrazol-3-yl)amino]propyl]hexanoic acid
CID 3756553
5-[(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)amino]-5-oxo-3-phenylpentanoic acid
CID 2812804
5-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)amino]-5-oxopentanoic acid
CID 2815262
2-phenyl-N-(1-phenylpyrazol-3-yl)acetamide
CID 110472142
2-methyl-2-phenyl-N-(1-phenylpyrazol-3-yl)propanamide
CID 134589079
(2S)-2-phenyl-N-(1-phenylpyrazol-3-yl)propanamide
CID 134589089
(2R)-2-phenyl-N-(1-phenylpyrazol-3-yl)butanamide
CID 134596218
(2R)-2-phenyl-N-(1-phenylpyrazol-3-yl)propanamide
CID 134596221
2,2-dimethyl-1-phenyl-N-(1-phenylpyrazol-3-yl)cyclopropane-1-carboxamide
CID 135315908
5-[(1-methyl-1H-pyrazol-5-yl)amino]-5-oxo-3-phenylpentanoic acid
CID 2812991
5-Oxo-5-[(1-phenylpyrazol-3-yl)amino]-2-propylpentanoic acid
CID 4561257

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid?
The IUPAC name of 2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid (CID 657765) is 2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid.
What is the SMILES notation for 2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid?
The canonical SMILES for 2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid is CCCCC(C(=O)O)C(C)CC(=O)Nc1ccn(-c2ccccc2)n1.
What is the InChIKey of 2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid?
The InChIKey is OUABTEZBKXLQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-3-4-10-16(19(24)25)14(2)13-18(23)20-17-11-12-22(21-17)15-8-6-5-7-9-15/h5-9,11-12,14,16H,3-4,10,13H2,1-2H3,(H,24,25)(H,20,21,23).
What are the key properties of 2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid?
2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid has a molecular weight of 343.43 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-4-[(1-phenylpyrazol-3-yl)amino]butan-2-yl]hexanoic acid is sourced from PubChem (CID 657765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).