2-(ethylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoic acid

C16H21N3O2 — CID 116694007

IUPAC2-(ethylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoic acid
SMILESCCNC(CCn1cc(C)cn1)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H21N3O2/c1-3-17-16(15(20)21,14-7-5-4-6-8-14)9-10-19-12-13(2)11-18-19/h4-8,11-12,17H,3,9-10H2,1-2H3,(H,20,21)
InChIKeyBGAWOHRZABXHTN-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.17
Rot. Bonds7

About 2-(ethylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoic acid

2-(ethylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoic acid (PubChem CID 116694007) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-(ethylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-(ethylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoic acid
PubChem CID116694007
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-(ethylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoic acid
SMILESCCNC(CCn1cc(C)cn1)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H21N3O2/c1-3-17-16(15(20)21,14-7-5-4-6-8-14)9-10-19-12-13(2)11-18-19/h4-8,11-12,17H,3,9-10H2,1-2H3,(H,20,21)
InChIKeyBGAWOHRZABXHTN-UHFFFAOYSA-N
XLogP2.17
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(methylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoate
CID 116694011
2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanoic acid
CID 116693975
2-amino-4-(4-methylpyrazol-1-yl)-2-phenylbutan-1-ol
CID 116695357
2-phenyl-2-(propylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 116693516
2-chloro-N-[2-(4-methylpyrazol-1-yl)ethyl]-2-phenylacetamide
CID 114130254
2-(ethylamino)-4-methyl-2-phenylpentanoic acid
CID 43753793
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 109418087
2-methyl-2-[2-(4-methylpyrazol-1-yl)ethylcarbamoylamino]propanoic acid
CID 113363990
2-(ethylamino)-4-(2-methylpropylsulfanyl)-2-phenylbutanoic acid
CID 116694462
4-(4-methylpyrazol-1-yl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 116692718
2-(ethylamino)-2-phenyl-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 116694252
2-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-3-phenylcycloprop-2-ene-1-carboxamide
CID 91834868

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoic acid?
The IUPAC name of 2-(ethylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoic acid (CID 116694007) is 2-(ethylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoic acid.
What is the SMILES notation for 2-(ethylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoic acid?
The canonical SMILES for 2-(ethylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoic acid is CCNC(CCn1cc(C)cn1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(ethylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoic acid?
The InChIKey is BGAWOHRZABXHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-17-16(15(20)21,14-7-5-4-6-8-14)9-10-19-12-13(2)11-18-19/h4-8,11-12,17H,3,9-10H2,1-2H3,(H,20,21).
What are the key properties of 2-(ethylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoic acid?
2-(ethylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoic acid is sourced from PubChem (CID 116694007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).