1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide

C22H25N3O3 — CID 76900950

IUPAC1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NO)n(Cc3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C22H25N3O3/c1-22(2,3)17-9-5-15(6-10-17)14-25-20(21(26)24-27)13-19(23-25)16-7-11-18(28-4)12-8-16/h5-13,27H,14H2,1-4H3,(H,24,26)
InChIKeyODALYBTWWXLYHQ-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.02
Rot. Bonds5

About 1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide

1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide (PubChem CID 76900950) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide
PubChem CID76900950
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NO)n(Cc3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C22H25N3O3/c1-22(2,3)17-9-5-15(6-10-17)14-25-20(21(26)24-27)13-19(23-25)16-7-11-18(28-4)12-8-16/h5-13,27H,14H2,1-4H3,(H,24,26)
InChIKeyODALYBTWWXLYHQ-UHFFFAOYSA-N
XLogP4.02
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide (CID 76900950) is 1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)NO)n(Cc3ccc(C(C)(C)C)cc3)n2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide?
The InChIKey is ODALYBTWWXLYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-22(2,3)17-9-5-15(6-10-17)14-25-20(21(26)24-27)13-19(23-25)16-7-11-18(28-4)12-8-16/h5-13,27H,14H2,1-4H3,(H,24,26).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide?
1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-(4-methoxyphenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 76900950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).