4-[[2-(2-phenylethyl)pyrazol-3-yl]methylcarbamoylamino]butanoic acid

C17H22N4O3 — CID 122005843

IUPAC4-[[2-(2-phenylethyl)pyrazol-3-yl]methylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCc1ccnn1CCc1ccccc1
InChIInChI=1S/C17H22N4O3/c22-16(23)7-4-10-18-17(24)19-13-15-8-11-20-21(15)12-9-14-5-2-1-3-6-14/h1-3,5-6,8,11H,4,7,9-10,12-13H2,(H,22,23)(H2,18,19,24)
InChIKeyNPIMFMDLSKNVAE-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.79
Rot. Bonds9

About 4-[[2-(2-phenylethyl)pyrazol-3-yl]methylcarbamoylamino]butanoic acid

4-[[2-(2-phenylethyl)pyrazol-3-yl]methylcarbamoylamino]butanoic acid (PubChem CID 122005843) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-[[2-(2-phenylethyl)pyrazol-3-yl]methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2-phenylethyl)pyrazol-3-yl]methylcarbamoylamino]butanoic acid
PubChem CID122005843
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name4-[[2-(2-phenylethyl)pyrazol-3-yl]methylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCc1ccnn1CCc1ccccc1
InChIInChI=1S/C17H22N4O3/c22-16(23)7-4-10-18-17(24)19-13-15-8-11-20-21(15)12-9-14-5-2-1-3-6-14/h1-3,5-6,8,11H,4,7,9-10,12-13H2,(H,22,23)(H2,18,19,24)
InChIKeyNPIMFMDLSKNVAE-UHFFFAOYSA-N
XLogP1.79
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(5-phenylpentylcarbamoylamino)butanoic acid
CID 122000470
3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]propanoic acid
CID 63303802
4-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]butanoic acid
CID 122005645
3-(5-phenylpentylcarbamoylamino)propanoic acid
CID 122000469
5-methyl-1-[[2-(2-phenylethyl)pyrazol-3-yl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122123107
4-(methylamino)-N-[2-(2-phenylethyl)pyrazol-3-yl]butanamide;hydrochloride
CID 119710915
N-[(2-ethylpyrazol-3-yl)methyl]-2-phenylacetamide
CID 19294481
4-[(2-methylphenyl)methylcarbamoylamino]butanoic acid
CID 28511327
7-(pyridin-2-ylmethylcarbamoylamino)heptanoic acid
CID 61190060
4-[(1-methyl-3-phenylpyrazol-4-yl)methylcarbamoylamino]butanoic acid
CID 122009577
4-(2-benzylsulfinylethylcarbamoylamino)butanoic acid
CID 122002686
4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid
CID 55205773

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-phenylethyl)pyrazol-3-yl]methylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[[2-(2-phenylethyl)pyrazol-3-yl]methylcarbamoylamino]butanoic acid (CID 122005843) is 4-[[2-(2-phenylethyl)pyrazol-3-yl]methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(2-phenylethyl)pyrazol-3-yl]methylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[[2-(2-phenylethyl)pyrazol-3-yl]methylcarbamoylamino]butanoic acid is O=C(O)CCCNC(=O)NCc1ccnn1CCc1ccccc1.
What is the InChIKey of 4-[[2-(2-phenylethyl)pyrazol-3-yl]methylcarbamoylamino]butanoic acid?
The InChIKey is NPIMFMDLSKNVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c22-16(23)7-4-10-18-17(24)19-13-15-8-11-20-21(15)12-9-14-5-2-1-3-6-14/h1-3,5-6,8,11H,4,7,9-10,12-13H2,(H,22,23)(H2,18,19,24).
What are the key properties of 4-[[2-(2-phenylethyl)pyrazol-3-yl]methylcarbamoylamino]butanoic acid?
4-[[2-(2-phenylethyl)pyrazol-3-yl]methylcarbamoylamino]butanoic acid has a molecular weight of 330.39 g/mol, XLogP of 1.79, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-phenylethyl)pyrazol-3-yl]methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122005843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).