2-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-phenylbutanoic acid

C18H23N3O3 — CID 119201684

IUPAC2-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-phenylbutanoic acid
SMILESCCC(NC(=O)c1cnn(C(C)(C)C)c1)(C(=O)O)c1ccccc1
InChIInChI=1S/C18H23N3O3/c1-5-18(16(23)24,14-9-7-6-8-10-14)20-15(22)13-11-19-21(12-13)17(2,3)4/h6-12H,5H2,1-4H3,(H,20,22)(H,23,24)
InChIKeyAYQVYEPREUBESR-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.76
Rot. Bonds5

About 2-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-phenylbutanoic acid

2-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-phenylbutanoic acid (PubChem CID 119201684) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-phenylbutanoic acid
PubChem CID119201684
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name2-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-phenylbutanoic acid
SMILESCCC(NC(=O)c1cnn(C(C)(C)C)c1)(C(=O)O)c1ccccc1
InChIInChI=1S/C18H23N3O3/c1-5-18(16(23)24,14-9-7-6-8-10-14)20-15(22)13-11-19-21(12-13)17(2,3)4/h6-12H,5H2,1-4H3,(H,20,22)(H,23,24)
InChIKeyAYQVYEPREUBESR-UHFFFAOYSA-N
XLogP2.76
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-phenylbutanoic acid?
The IUPAC name of 2-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-phenylbutanoic acid (CID 119201684) is 2-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-phenylbutanoic acid.
What is the SMILES notation for 2-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-phenylbutanoic acid?
The canonical SMILES for 2-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-phenylbutanoic acid is CCC(NC(=O)c1cnn(C(C)(C)C)c1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-phenylbutanoic acid?
The InChIKey is AYQVYEPREUBESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-5-18(16(23)24,14-9-7-6-8-10-14)20-15(22)13-11-19-21(12-13)17(2,3)4/h6-12H,5H2,1-4H3,(H,20,22)(H,23,24).
What are the key properties of 2-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-phenylbutanoic acid?
2-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-phenylbutanoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-phenylbutanoic acid is sourced from PubChem (CID 119201684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).