2-[benzyl-(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]acetic acid

C18H23N3O3 — CID 100635915

IUPAC2-[benzyl-(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]acetic acid
SMILESCc1cc(C(=O)N(CC(=O)O)Cc2ccccc2)nn1C(C)(C)C
InChIInChI=1S/C18H23N3O3/c1-13-10-15(19-21(13)18(2,3)4)17(24)20(12-16(22)23)11-14-8-6-5-7-9-14/h5-10H,11-12H2,1-4H3,(H,22,23)
InChIKeyZOYCTWXIXSKLIS-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.67
Rot. Bonds5

About 2-[benzyl-(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]acetic acid

2-[benzyl-(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]acetic acid (PubChem CID 100635915) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[benzyl-(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]acetic acid
PubChem CID100635915
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name2-[benzyl-(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]acetic acid
SMILESCc1cc(C(=O)N(CC(=O)O)Cc2ccccc2)nn1C(C)(C)C
InChIInChI=1S/C18H23N3O3/c1-13-10-15(19-21(13)18(2,3)4)17(24)20(12-16(22)23)11-14-8-6-5-7-9-14/h5-10H,11-12H2,1-4H3,(H,22,23)
InChIKeyZOYCTWXIXSKLIS-UHFFFAOYSA-N
XLogP2.67
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-N-benzyl-1-tert-butyl-N-ethylpyrazole-3-carboxamide
CID 82188785
2-[benzyl-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]acetic acid
CID 75513335
2-[benzyl-(1-tert-butylpyrazole-4-carbonyl)amino]acetic acid
CID 75526363
N-benzyl-N-ethyl-5-methyl-1-propan-2-ylpyrazole-3-carboxamide
CID 110681550
2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)-[(4-chlorophenyl)methyl]amino]acetic acid
CID 138002762
1-tert-butyl-5-methyl-N-(oxolan-3-yl)-N-phenylpyrazole-3-carboxamide
CID 126786166
2-[(4-chlorophenyl)methyl-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]acetic acid
CID 119193672
2-[benzyl-(6-methoxypyrazine-2-carbonyl)amino]acetic acid
CID 166310369
2-[benzyl(4,4-dimethylpentanoyl)amino]acetic acid
CID 119196880
N-benzyl-1-(3,4-dimethylphenyl)-N-ethyltriazole-4-carboxamide
CID 30850404
2-[benzyl-[(1-methyl-3-propylpyrazol-5-yl)carbamoyl]amino]acetic acid
CID 167909633
N-benzyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-methylbenzamide
CID 3436068

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[benzyl-(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]acetic acid (CID 100635915) is 2-[benzyl-(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[benzyl-(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[benzyl-(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]acetic acid is Cc1cc(C(=O)N(CC(=O)O)Cc2ccccc2)nn1C(C)(C)C.
What is the InChIKey of 2-[benzyl-(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]acetic acid?
The InChIKey is ZOYCTWXIXSKLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-13-10-15(19-21(13)18(2,3)4)17(24)20(12-16(22)23)11-14-8-6-5-7-9-14/h5-10H,11-12H2,1-4H3,(H,22,23).
What are the key properties of 2-[benzyl-(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]acetic acid?
2-[benzyl-(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]acetic acid has a molecular weight of 329.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(1-tert-butyl-5-methylpyrazole-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 100635915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).