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

C18H23N3O3 — CID 3756553

IUPAC2-[3-oxo-3-[(1-phenylpyrazol-3-yl)amino]propyl]hexanoic acid
SMILESCCCCC(CCC(=O)Nc1ccn(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C18H23N3O3/c1-2-3-7-14(18(23)24)10-11-17(22)19-16-12-13-21(20-16)15-8-5-4-6-9-15/h4-6,8-9,12-14H,2-3,7,10-11H2,1H3,(H,23,24)(H,19,20,22)
InChIKeyVNWDGQMXXIEUAP-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.48
Rot. Bonds9

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

2-[3-oxo-3-[(1-phenylpyrazol-3-yl)amino]propyl]hexanoic acid (PubChem CID 3756553) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[3-oxo-3-[(1-phenylpyrazol-3-yl)amino]propyl]hexanoic acid.

Molecular Properties

Compound Name2-[3-oxo-3-[(1-phenylpyrazol-3-yl)amino]propyl]hexanoic acid
PubChem CID3756553
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name2-[3-oxo-3-[(1-phenylpyrazol-3-yl)amino]propyl]hexanoic acid
SMILESCCCCC(CCC(=O)Nc1ccn(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C18H23N3O3/c1-2-3-7-14(18(23)24)10-11-17(22)19-16-12-13-21(20-16)15-8-5-4-6-9-15/h4-6,8-9,12-14H,2-3,7,10-11H2,1H3,(H,23,24)(H,19,20,22)
InChIKeyVNWDGQMXXIEUAP-UHFFFAOYSA-N
XLogP3.48
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.48
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
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-{4-oxo-4-[(1-phenyl-1H-pyrazol-3-yl)amino]butan-2-yl}hexanoic acid
CID 657765
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
2-Ethyl-4-(1-phenyl-1H-pyrazol-3-ylcarbamoyl)-butyric acid
CID 655766

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-3-[(1-phenylpyrazol-3-yl)amino]propyl]hexanoic acid?
The IUPAC name of 2-[3-oxo-3-[(1-phenylpyrazol-3-yl)amino]propyl]hexanoic acid (CID 3756553) is 2-[3-oxo-3-[(1-phenylpyrazol-3-yl)amino]propyl]hexanoic acid.
What is the SMILES notation for 2-[3-oxo-3-[(1-phenylpyrazol-3-yl)amino]propyl]hexanoic acid?
The canonical SMILES for 2-[3-oxo-3-[(1-phenylpyrazol-3-yl)amino]propyl]hexanoic acid is CCCCC(CCC(=O)Nc1ccn(-c2ccccc2)n1)C(=O)O.
What is the InChIKey of 2-[3-oxo-3-[(1-phenylpyrazol-3-yl)amino]propyl]hexanoic acid?
The InChIKey is VNWDGQMXXIEUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-2-3-7-14(18(23)24)10-11-17(22)19-16-12-13-21(20-16)15-8-5-4-6-9-15/h4-6,8-9,12-14H,2-3,7,10-11H2,1H3,(H,23,24)(H,19,20,22).
What are the key properties of 2-[3-oxo-3-[(1-phenylpyrazol-3-yl)amino]propyl]hexanoic acid?
2-[3-oxo-3-[(1-phenylpyrazol-3-yl)amino]propyl]hexanoic acid has a molecular weight of 329.40 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-3-[(1-phenylpyrazol-3-yl)amino]propyl]hexanoic acid is sourced from PubChem (CID 3756553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).