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

C22H21ClN6O2 — CID 19274239

IUPAC1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
SMILESCc1cccc(Cn2cnc(NC(=O)c3ccn(COc4ccc(Cl)c(C)c4)n3)n2)c1
InChIInChI=1S/C22H21ClN6O2/c1-15-4-3-5-17(10-15)12-29-13-24-22(27-29)25-21(30)20-8-9-28(26-20)14-31-18-6-7-19(23)16(2)11-18/h3-11,13H,12,14H2,1-2H3,(H,25,27,30)
InChIKeyMGEKIJQWKDINEH-UHFFFAOYSA-N
MW436.90 g/mol
LogP4.08
Rot. Bonds7

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

1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide (PubChem CID 19274239) has the molecular formula C22H21ClN6O2 and a molecular weight of 436.90 g/mol. Its IUPAC name is 1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
PubChem CID19274239
Molecular FormulaC22H21ClN6O2
Molecular Weight436.90 g/mol
Exact Mass436.14
IUPAC Name1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
SMILESCc1cccc(Cn2cnc(NC(=O)c3ccn(COc4ccc(Cl)c(C)c4)n3)n2)c1
InChIInChI=1S/C22H21ClN6O2/c1-15-4-3-5-17(10-15)12-29-13-24-22(27-29)25-21(30)20-8-9-28(26-20)14-31-18-6-7-19(23)16(2)11-18/h3-11,13H,12,14H2,1-2H3,(H,25,27,30)
InChIKeyMGEKIJQWKDINEH-UHFFFAOYSA-N
XLogP4.08
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276004
1-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19273825
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19274537
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19268818
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]pyrazol-3-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19472805
N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2,4-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275138
1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19396452
N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276306
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271185
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19270017
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19275429

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide (CID 19274239) is 1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide is Cc1cccc(Cn2cnc(NC(=O)c3ccn(COc4ccc(Cl)c(C)c4)n3)n2)c1.
What is the InChIKey of 1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide?
The InChIKey is MGEKIJQWKDINEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O2/c1-15-4-3-5-17(10-15)12-29-13-24-22(27-29)25-21(30)20-8-9-28(26-20)14-31-18-6-7-19(23)16(2)11-18/h3-11,13H,12,14H2,1-2H3,(H,25,27,30).
What are the key properties of 1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide?
1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide has a molecular weight of 436.90 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19274239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).