4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid

C23H25N3O3 — CID 119201245

IUPAC4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid
SMILESCc1cc(C)n(Cc2ccc(C(=O)NC(CCC(=O)O)c3ccccc3)cc2)n1
InChIInChI=1S/C23H25N3O3/c1-16-14-17(2)26(25-16)15-18-8-10-20(11-9-18)23(29)24-21(12-13-22(27)28)19-6-4-3-5-7-19/h3-11,14,21H,12-13,15H2,1-2H3,(H,24,29)(H,27,28)
InChIKeyCAIIHIVYIHRCRU-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.88
Rot. Bonds8

About 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid

4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid (PubChem CID 119201245) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid
PubChem CID119201245
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid
SMILESCc1cc(C)n(Cc2ccc(C(=O)NC(CCC(=O)O)c3ccccc3)cc2)n1
InChIInChI=1S/C23H25N3O3/c1-16-14-17(2)26(25-16)15-18-8-10-20(11-9-18)23(29)24-21(12-13-22(27)28)19-6-4-3-5-7-19/h3-11,14,21H,12-13,15H2,1-2H3,(H,24,29)(H,27,28)
InChIKeyCAIIHIVYIHRCRU-UHFFFAOYSA-N
XLogP3.88
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide
CID 100585501
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1R)-1-(2-methylphenyl)propyl]benzamide
CID 100586569
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-3-phenylbutyl]benzamide
CID 95869297
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-pentan-2-ylbenzamide
CID 48981331
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2S)-4-methyl-4-phenylpentan-2-yl]benzamide
CID 100586131
2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 100585086
(2S,3S)-2-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-3-methylpentanoic acid
CID 119194190
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(Z)-1-phenylpropylideneamino]benzamide
CID 6146042
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 110000615
N-(2-aminophenyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 58930508
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)benzamide
CID 49080458
N-(3-anilino-3-oxopropyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 131903962

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid (CID 119201245) is 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid is Cc1cc(C)n(Cc2ccc(C(=O)NC(CCC(=O)O)c3ccccc3)cc2)n1.
What is the InChIKey of 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid?
The InChIKey is CAIIHIVYIHRCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-16-14-17(2)26(25-16)15-18-8-10-20(11-9-18)23(29)24-21(12-13-22(27)28)19-6-4-3-5-7-19/h3-11,14,21H,12-13,15H2,1-2H3,(H,24,29)(H,27,28).
What are the key properties of 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid?
4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid has a molecular weight of 391.47 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 119201245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).