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

C21H23N3O2 — CID 76900952

IUPAC1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-phenylpyrazole-5-carboxamide
SMILESCC(C)(C)c1ccc(Cn2nc(-c3ccccc3)cc2C(=O)NO)cc1
InChIInChI=1S/C21H23N3O2/c1-21(2,3)17-11-9-15(10-12-17)14-24-19(20(25)23-26)13-18(22-24)16-7-5-4-6-8-16/h4-13,26H,14H2,1-3H3,(H,23,25)
InChIKeyQGWVSHMEMPLXOS-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.01
Rot. Bonds4

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

1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-phenylpyrazole-5-carboxamide (PubChem CID 76900952) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-phenylpyrazole-5-carboxamide
PubChem CID76900952
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-phenylpyrazole-5-carboxamide
SMILESCC(C)(C)c1ccc(Cn2nc(-c3ccccc3)cc2C(=O)NO)cc1
InChIInChI=1S/C21H23N3O2/c1-21(2,3)17-11-9-15(10-12-17)14-24-19(20(25)23-26)13-18(22-24)16-7-5-4-6-8-16/h4-13,26H,14H2,1-3H3,(H,23,25)
InChIKeyQGWVSHMEMPLXOS-UHFFFAOYSA-N
XLogP4.01
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-phenylpyrazole-5-carboxamide?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-phenylpyrazole-5-carboxamide (CID 76900952) is 1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-phenylpyrazole-5-carboxamide.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-phenylpyrazole-5-carboxamide?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-phenylpyrazole-5-carboxamide is CC(C)(C)c1ccc(Cn2nc(-c3ccccc3)cc2C(=O)NO)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-phenylpyrazole-5-carboxamide?
The InChIKey is QGWVSHMEMPLXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-21(2,3)17-11-9-15(10-12-17)14-24-19(20(25)23-26)13-18(22-24)16-7-5-4-6-8-16/h4-13,26H,14H2,1-3H3,(H,23,25).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-phenylpyrazole-5-carboxamide?
1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-phenylpyrazole-5-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-N-hydroxy-3-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 76900952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).