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

C22H22N6O2 — CID 19275138

IUPACN-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1ccc(OCn2ccc(C(=O)Nc3ncn(Cc4ccccc4)n3)n2)c(C)c1
InChIInChI=1S/C22H22N6O2/c1-16-8-9-20(17(2)12-16)30-15-27-11-10-19(25-27)21(29)24-22-23-14-28(26-22)13-18-6-4-3-5-7-18/h3-12,14H,13,15H2,1-2H3,(H,24,26,29)
InChIKeyCCJFICBLPZEOHN-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.43
Rot. Bonds7

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

N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19275138) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19275138
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC NameN-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1ccc(OCn2ccc(C(=O)Nc3ncn(Cc4ccccc4)n3)n2)c(C)c1
InChIInChI=1S/C22H22N6O2/c1-16-8-9-20(17(2)12-16)30-15-27-11-10-19(25-27)21(29)24-22-23-14-28(26-22)13-18-6-4-3-5-7-18/h3-12,14H,13,15H2,1-2H3,(H,24,26,29)
InChIKeyCCJFICBLPZEOHN-UHFFFAOYSA-N
XLogP3.43
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271185
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19277534
1-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19275709
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19274537
1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19274239
N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274133
N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273841
1-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19273825
1-[(2,4-dimethylphenoxy)methyl]-N-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide
CID 4776514
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276004
1-[(2-chlorophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19265271
N-(1-benzyl-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265585

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carboxamide (CID 19275138) is N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carboxamide is Cc1ccc(OCn2ccc(C(=O)Nc3ncn(Cc4ccccc4)n3)n2)c(C)c1.
What is the InChIKey of N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is CCJFICBLPZEOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-16-8-9-20(17(2)12-16)30-15-27-11-10-19(25-27)21(29)24-22-23-14-28(26-22)13-18-6-4-3-5-7-18/h3-12,14H,13,15H2,1-2H3,(H,24,26,29).
What are the key properties of N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carboxamide?
N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 3.43, 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-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19275138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).