(2S)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]hexanoic acid

C18H23N3O3 — CID 120615364

IUPAC(2S)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCc1cnn(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C18H23N3O3/c1-2-3-9-16(18(23)24)20-17(22)11-10-14-12-19-21(13-14)15-7-5-4-6-8-15/h4-8,12-13,16H,2-3,9-11H2,1H3,(H,20,22)(H,23,24)/t16-/m0/s1
InChIKeyIJOZJEWAVDFXER-INIZCTEOSA-N
MW329.40 g/mol
LogP2.56
Rot. Bonds9

About (2S)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]hexanoic acid

(2S)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]hexanoic acid (PubChem CID 120615364) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2S)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]hexanoic acid
PubChem CID120615364
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(2S)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCc1cnn(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C18H23N3O3/c1-2-3-9-16(18(23)24)20-17(22)11-10-14-12-19-21(13-14)15-7-5-4-6-8-15/h4-8,12-13,16H,2-3,9-11H2,1H3,(H,20,22)(H,23,24)/t16-/m0/s1
InChIKeyIJOZJEWAVDFXER-INIZCTEOSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]hexanoic acid
CID 120615170
N-[(2S)-1-aminopropan-2-yl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride
CID 120507987
2-[(1-phenylpyrazol-4-yl)methylamino]pentanoic acid
CID 43631537
(2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid
CID 107143935
N-[3-(methylamino)propyl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride
CID 119430045
1-phenyl-4-propylpyrazole
CID 12902534
(2S)-2-[3-(3,4-difluorophenyl)propanoylamino]hexanoic acid
CID 107144250
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 18143612
N-[1-[2-(difluoromethoxy)phenyl]propyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 55656277
N-(3,5-dimethoxyphenyl)-3-(1-phenylpyrazol-4-yl)propanamide
CID 26465987
N-(2-ethoxyphenyl)-3-(1-phenylpyrazol-4-yl)propanamide
CID 26466144
methyl 3-(4-methoxyphenyl)-3-[3-(1-phenylpyrazol-4-yl)propanoylamino]propanoate
CID 134015732

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]hexanoic acid (CID 120615364) is (2S)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]hexanoic acid is CCCC[C@H](NC(=O)CCc1cnn(-c2ccccc2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]hexanoic acid?
The InChIKey is IJOZJEWAVDFXER-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-2-3-9-16(18(23)24)20-17(22)11-10-14-12-19-21(13-14)15-7-5-4-6-8-15/h4-8,12-13,16H,2-3,9-11H2,1H3,(H,20,22)(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]hexanoic acid?
(2S)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]hexanoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]hexanoic acid is sourced from PubChem (CID 120615364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).