(2S)-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]hexanoic acid

C17H21N3O3 — CID 120615170

IUPAC(2S)-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Cc1cnn(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C17H21N3O3/c1-2-3-9-15(17(22)23)19-16(21)10-13-11-18-20(12-13)14-7-5-4-6-8-14/h4-8,11-12,15H,2-3,9-10H2,1H3,(H,19,21)(H,22,23)/t15-/m0/s1
InChIKeyMYJJZAPIPJTLEF-HNNXBMFYSA-N
MW315.37 g/mol
LogP2.17
Rot. Bonds8

About (2S)-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]hexanoic acid

(2S)-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]hexanoic acid (PubChem CID 120615170) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2S)-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]hexanoic acid
PubChem CID120615170
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(2S)-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Cc1cnn(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C17H21N3O3/c1-2-3-9-15(17(22)23)19-16(21)10-13-11-18-20(12-13)14-7-5-4-6-8-14/h4-8,11-12,15H,2-3,9-10H2,1H3,(H,19,21)(H,22,23)/t15-/m0/s1
InChIKeyMYJJZAPIPJTLEF-HNNXBMFYSA-N
XLogP2.17
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]hexanoic acid
CID 120615364
2-[(1-phenylpyrazol-4-yl)methylamino]pentanoic acid
CID 43631537
2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]-N-propylpropanamide
CID 18152383
2-(1-phenylpyrazol-4-yl)-N-propylacetamide
CID 18146665
N-[(1S)-1-cyclopropylethyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 52528125
2-phenyl-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]acetamide
CID 51336196
(2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid
CID 120615590
N'-acetyl-2-(1-phenylpyrazol-4-yl)acetohydrazide
CID 30905613
N-tert-butyl-2-(1-phenylpyrazol-4-yl)acetamide
CID 47141475
N-[1-(2-chlorophenyl)ethyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 18146630
N-[1-(3,4-dipropoxyphenyl)ethyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 46514677
N-[(1-phenylpyrazol-4-yl)methyl]hexan-2-amine
CID 62196925

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]hexanoic acid (CID 120615170) is (2S)-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]hexanoic acid is CCCC[C@H](NC(=O)Cc1cnn(-c2ccccc2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]hexanoic acid?
The InChIKey is MYJJZAPIPJTLEF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-2-3-9-15(17(22)23)19-16(21)10-13-11-18-20(12-13)14-7-5-4-6-8-14/h4-8,11-12,15H,2-3,9-10H2,1H3,(H,19,21)(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]hexanoic acid?
(2S)-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]hexanoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 120615170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).