2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanoic acid

C16H21N3O2 — CID 116693975

IUPAC2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanoic acid
SMILESCCCNC(CCn1cccn1)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H21N3O2/c1-2-10-17-16(15(20)21,14-7-4-3-5-8-14)9-13-19-12-6-11-18-19/h3-8,11-12,17H,2,9-10,13H2,1H3,(H,20,21)
InChIKeyKQKVBXVPOGXROO-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.25
Rot. Bonds8

About 2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanoic acid

2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanoic acid (PubChem CID 116693975) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanoic acid.

Molecular Properties

Compound Name2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanoic acid
PubChem CID116693975
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanoic acid
SMILESCCCNC(CCn1cccn1)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H21N3O2/c1-2-10-17-16(15(20)21,14-7-4-3-5-8-14)9-13-19-12-6-11-18-19/h3-8,11-12,17H,2,9-10,13H2,1H3,(H,20,21)
InChIKeyKQKVBXVPOGXROO-UHFFFAOYSA-N
XLogP2.25
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-2-(propylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 116693516
2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanenitrile
CID 116692705
2-(ethylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoic acid
CID 116694007
4-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)butanoic acid
CID 116694434
4-(oxetan-3-ylsulfanyl)-2-phenyl-2-(propylamino)butanoic acid
CID 116694802
2-hydroxy-2,2-diphenyl-N-(3-pyrazol-1-ylpropyl)acetamide
CID 110887930
3-(2-cyclopropylethoxy)-2-phenyl-2-(propylamino)propanoic acid
CID 106204230
4-butylsulfanyl-2-phenyl-2-(propylamino)butanamide
CID 116694445
2,2-diphenyl-N-(2-pyrazol-1-ylethyl)acetamide
CID 110716549
2-(3-chlorophenyl)-2-(propylamino)butanoic acid
CID 43754042
1-phenyl-3-(2-pyrazol-1-ylethyl)urea
CID 110747699
methyl 2-(methylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoate
CID 116694011

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanoic acid?
The IUPAC name of 2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanoic acid (CID 116693975) is 2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanoic acid.
What is the SMILES notation for 2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanoic acid?
The canonical SMILES for 2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanoic acid is CCCNC(CCn1cccn1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanoic acid?
The InChIKey is KQKVBXVPOGXROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-10-17-16(15(20)21,14-7-4-3-5-8-14)9-13-19-12-6-11-18-19/h3-8,11-12,17H,2,9-10,13H2,1H3,(H,20,21).
What are the key properties of 2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanoic acid?
2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(propylamino)-4-pyrazol-1-ylbutanoic acid is sourced from PubChem (CID 116693975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).