N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide

C29H28N6O4 — CID 134137151

IUPACN-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2cn(Cc3ccc(OC)c(OC)c3)nn2)cc1
InChIInChI=1S/C29H28N6O4/c1-37-24-12-10-21(11-13-24)28-25(19-35(32-28)23-7-5-4-6-8-23)29(36)30-16-22-18-34(33-31-22)17-20-9-14-26(38-2)27(15-20)39-3/h4-15,18-19H,16-17H2,1-3H3,(H,30,36)
InChIKeyYLAJAMMHRCDGJV-UHFFFAOYSA-N
MW524.58 g/mol
LogP4.13
Rot. Bonds10

About N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide

N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 134137151) has the molecular formula C29H28N6O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID134137151
Molecular FormulaC29H28N6O4
Molecular Weight524.58 g/mol
Exact Mass524.22
IUPAC NameN-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2cn(Cc3ccc(OC)c(OC)c3)nn2)cc1
InChIInChI=1S/C29H28N6O4/c1-37-24-12-10-21(11-13-24)28-25(19-35(32-28)23-7-5-4-6-8-23)29(36)30-16-22-18-34(33-31-22)17-20-9-14-26(38-2)27(15-20)39-3/h4-15,18-19H,16-17H2,1-3H3,(H,30,36)
InChIKeyYLAJAMMHRCDGJV-UHFFFAOYSA-N
XLogP4.13
TPSA105.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 882240
N-[2-(3,4,5-trimethoxyphenyl)ethyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 11957224
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 57944907
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3,4-dimethoxybenzamide
CID 57945017
2-(3,4-dimethoxyphenyl)-N-[1-(4-methoxyphenyl)pyrazol-4-yl]acetamide
CID 141484722
2-(3,4-dimethoxyphenyl)-N-(1-phenylpyrazol-4-yl)acetamide
CID 141484724
2-(3,4-dimethoxyphenyl)-N-[1-(3-methoxyphenyl)pyrazol-4-yl]acetamide
CID 141484733
2-(3,4-dimethoxyphenyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-quinolinecarboxamide
CID 995083
ethyl 4-({[3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 2360935
N-benzyl-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxamide
CID 2474145
3-({[1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 2474169
1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 2489963

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (CID 134137151) is N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2cn(Cc3ccc(OC)c(OC)c3)nn2)cc1.
What is the InChIKey of N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is YLAJAMMHRCDGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4/c1-37-24-12-10-21(11-13-24)28-25(19-35(32-28)23-7-5-4-6-8-23)29(36)30-16-22-18-34(33-31-22)17-20-9-14-26(38-2)27(15-20)39-3/h4-15,18-19H,16-17H2,1-3H3,(H,30,36).
What are the key properties of N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 524.58 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 134137151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).