1-benzyl-3-tert-butyl-N-(4-methylphenyl)pyrazole-5-carboxamide

C22H25N3O — CID 2744532

IUPAC1-benzyl-3-tert-butyl-N-(4-methylphenyl)pyrazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)cc1
InChIInChI=1S/C22H25N3O/c1-16-10-12-18(13-11-16)23-21(26)19-14-20(22(2,3)4)24-25(19)15-17-8-6-5-7-9-17/h5-14H,15H2,1-4H3,(H,23,26)
InChIKeyPMIACTUQGCOMTA-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.79
Rot. Bonds4

About 1-benzyl-3-tert-butyl-N-(4-methylphenyl)pyrazole-5-carboxamide

1-benzyl-3-tert-butyl-N-(4-methylphenyl)pyrazole-5-carboxamide (PubChem CID 2744532) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-benzyl-3-tert-butyl-N-(4-methylphenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-tert-butyl-N-(4-methylphenyl)pyrazole-5-carboxamide
PubChem CID2744532
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name1-benzyl-3-tert-butyl-N-(4-methylphenyl)pyrazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)cc1
InChIInChI=1S/C22H25N3O/c1-16-10-12-18(13-11-16)23-21(26)19-14-20(22(2,3)4)24-25(19)15-17-8-6-5-7-9-17/h5-14H,15H2,1-4H3,(H,23,26)
InChIKeyPMIACTUQGCOMTA-UHFFFAOYSA-N
XLogP4.79
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-tert-butyl-N-(4-methylphenyl)pyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-3-tert-butyl-N-(4-methylphenyl)pyrazole-5-carboxamide (CID 2744532) is 1-benzyl-3-tert-butyl-N-(4-methylphenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-3-tert-butyl-N-(4-methylphenyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-3-tert-butyl-N-(4-methylphenyl)pyrazole-5-carboxamide is Cc1ccc(NC(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3-tert-butyl-N-(4-methylphenyl)pyrazole-5-carboxamide?
The InChIKey is PMIACTUQGCOMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-16-10-12-18(13-11-16)23-21(26)19-14-20(22(2,3)4)24-25(19)15-17-8-6-5-7-9-17/h5-14H,15H2,1-4H3,(H,23,26).
What are the key properties of 1-benzyl-3-tert-butyl-N-(4-methylphenyl)pyrazole-5-carboxamide?
1-benzyl-3-tert-butyl-N-(4-methylphenyl)pyrazole-5-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-tert-butyl-N-(4-methylphenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 2744532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).