2-[2,2-dimethylpropyl-(4-pyrazol-1-ylbenzoyl)amino]acetic acid

C17H21N3O3 — CID 138032285

IUPAC2-[2,2-dimethylpropyl-(4-pyrazol-1-ylbenzoyl)amino]acetic acid
SMILESCC(C)(C)CN(CC(=O)O)C(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C17H21N3O3/c1-17(2,3)12-19(11-15(21)22)16(23)13-5-7-14(8-6-13)20-10-4-9-18-20/h4-10H,11-12H2,1-3H3,(H,21,22)
InChIKeyYQBILYYGCHJPGO-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.45
Rot. Bonds5

About 2-[2,2-dimethylpropyl-(4-pyrazol-1-ylbenzoyl)amino]acetic acid

2-[2,2-dimethylpropyl-(4-pyrazol-1-ylbenzoyl)amino]acetic acid (PubChem CID 138032285) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[2,2-dimethylpropyl-(4-pyrazol-1-ylbenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2,2-dimethylpropyl-(4-pyrazol-1-ylbenzoyl)amino]acetic acid
PubChem CID138032285
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[2,2-dimethylpropyl-(4-pyrazol-1-ylbenzoyl)amino]acetic acid
SMILESCC(C)(C)CN(CC(=O)O)C(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C17H21N3O3/c1-17(2,3)12-19(11-15(21)22)16(23)13-5-7-14(8-6-13)20-10-4-9-18-20/h4-10H,11-12H2,1-3H3,(H,21,22)
InChIKeyYQBILYYGCHJPGO-UHFFFAOYSA-N
XLogP2.45
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-[2-(dimethylamino)ethyl]-4-pyrazol-1-ylbenzamide
CID 78811414
3-methyl-3-[(4-pyrazol-1-ylbenzoyl)amino]butanoic acid
CID 64671459
4-methyl-4-[(4-pyrazol-1-ylbenzoyl)amino]pentanoic acid
CID 119203940
1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(4-pyrazol-1-ylphenyl)urea
CID 111107474
2-[propyl-[(4-pyrazol-1-ylphenyl)methyl]amino]acetic acid
CID 61006750
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-4-pyrazol-1-ylbenzamide
CID 78798770
N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4-pyrazol-1-ylbenzamide
CID 9476165
4-pyrazol-1-ylbenzoate
CID 5158283
2-methyl-2-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propanoic acid
CID 62820545
N-benzyl-N-cyclopropyl-4-pyrazol-1-ylbenzamide
CID 38270812
N-methyl-4-pyrazol-1-yl-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 134047405
N-prop-2-ynyl-4-pyrazol-1-ylbenzamide
CID 30601389

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethylpropyl-(4-pyrazol-1-ylbenzoyl)amino]acetic acid?
The IUPAC name of 2-[2,2-dimethylpropyl-(4-pyrazol-1-ylbenzoyl)amino]acetic acid (CID 138032285) is 2-[2,2-dimethylpropyl-(4-pyrazol-1-ylbenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[2,2-dimethylpropyl-(4-pyrazol-1-ylbenzoyl)amino]acetic acid?
The canonical SMILES for 2-[2,2-dimethylpropyl-(4-pyrazol-1-ylbenzoyl)amino]acetic acid is CC(C)(C)CN(CC(=O)O)C(=O)c1ccc(-n2cccn2)cc1.
What is the InChIKey of 2-[2,2-dimethylpropyl-(4-pyrazol-1-ylbenzoyl)amino]acetic acid?
The InChIKey is YQBILYYGCHJPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-17(2,3)12-19(11-15(21)22)16(23)13-5-7-14(8-6-13)20-10-4-9-18-20/h4-10H,11-12H2,1-3H3,(H,21,22).
What are the key properties of 2-[2,2-dimethylpropyl-(4-pyrazol-1-ylbenzoyl)amino]acetic acid?
2-[2,2-dimethylpropyl-(4-pyrazol-1-ylbenzoyl)amino]acetic acid has a molecular weight of 315.37 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethylpropyl-(4-pyrazol-1-ylbenzoyl)amino]acetic acid is sourced from PubChem (CID 138032285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).