N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide

C24H26N6O2 — CID 19273841

IUPACN-(1-benzyl-1,2,4-triazol-3-yl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCC(C)(C)c1ccc(OCn2ccc(C(=O)Nc3ncn(Cc4ccccc4)n3)n2)cc1
InChIInChI=1S/C24H26N6O2/c1-24(2,3)19-9-11-20(12-10-19)32-17-29-14-13-21(27-29)22(31)26-23-25-16-30(28-23)15-18-7-5-4-6-8-18/h4-14,16H,15,17H2,1-3H3,(H,26,28,31)
InChIKeyVXCDKUQGUIFGCA-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.11
Rot. Bonds7

About N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide

N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19273841) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-1,2,4-triazol-3-yl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19273841
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC NameN-(1-benzyl-1,2,4-triazol-3-yl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCC(C)(C)c1ccc(OCn2ccc(C(=O)Nc3ncn(Cc4ccccc4)n3)n2)cc1
InChIInChI=1S/C24H26N6O2/c1-24(2,3)19-9-11-20(12-10-19)32-17-29-14-13-21(27-29)22(31)26-23-25-16-30(28-23)15-18-7-5-4-6-8-18/h4-14,16H,15,17H2,1-3H3,(H,26,28,31)
InChIKeyVXCDKUQGUIFGCA-UHFFFAOYSA-N
XLogP4.11
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4-tert-butylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19273831
1-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19273825
1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19273839
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271185
N-(1-benzylpyrazol-4-yl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide
CID 19397564
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273528
N-(1-benzyl-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265585
1-[(4-tert-butylphenoxy)methyl]-N-(4-phenylphenyl)pyrazole-3-carboxamide
CID 19273730
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276004
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275986
N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275138
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273536

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide (CID 19273841) is N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide is CC(C)(C)c1ccc(OCn2ccc(C(=O)Nc3ncn(Cc4ccccc4)n3)n2)cc1.
What is the InChIKey of N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is VXCDKUQGUIFGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-24(2,3)19-9-11-20(12-10-19)32-17-29-14-13-21(27-29)22(31)26-23-25-16-30(28-23)15-18-7-5-4-6-8-18/h4-14,16H,15,17H2,1-3H3,(H,26,28,31).
What are the key properties of N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide?
N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19273841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).