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

C21H20N6O2 — CID 19271185

IUPACN-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide
SMILESCc1ccc(Cn2cnc(NC(=O)c3ccn(COc4ccccc4)n3)n2)cc1
InChIInChI=1S/C21H20N6O2/c1-16-7-9-17(10-8-16)13-27-14-22-21(25-27)23-20(28)19-11-12-26(24-19)15-29-18-5-3-2-4-6-18/h2-12,14H,13,15H2,1H3,(H,23,25,28)
InChIKeyNPZWEKRWHNAXGS-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.12
Rot. Bonds7

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

N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide (PubChem CID 19271185) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide
PubChem CID19271185
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC NameN-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide
SMILESCc1ccc(Cn2cnc(NC(=O)c3ccn(COc4ccccc4)n3)n2)cc1
InChIInChI=1S/C21H20N6O2/c1-16-7-9-17(10-8-16)13-27-14-22-21(25-27)23-20(28)19-11-12-26(24-19)15-29-18-5-3-2-4-6-18/h2-12,14H,13,15H2,1H3,(H,23,25,28)
InChIKeyNPZWEKRWHNAXGS-UHFFFAOYSA-N
XLogP3.12
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.12
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-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275986
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-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273841
N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275138
1-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19273825
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19277534
1-[(4-tert-butylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19273831
N-(1-benzyl-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265585
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276004
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273536
1-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19275709
1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19274239

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide (CID 19271185) is N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide is Cc1ccc(Cn2cnc(NC(=O)c3ccn(COc4ccccc4)n3)n2)cc1.
What is the InChIKey of N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide?
The InChIKey is NPZWEKRWHNAXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-16-7-9-17(10-8-16)13-27-14-22-21(25-27)23-20(28)19-11-12-26(24-19)15-29-18-5-3-2-4-6-18/h2-12,14H,13,15H2,1H3,(H,23,25,28).
What are the key properties of N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide?
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19271185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).