N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide

C28H26N6O3 — CID 134136014

IUPACN-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide
SMILESCOc1cc(Cn2cc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)nn2)cc(OC)c1
InChIInChI=1S/C28H26N6O3/c1-36-24-13-20(14-25(15-24)37-2)17-33-18-22(30-32-33)16-29-28(35)26-19-34(23-11-7-4-8-12-23)31-27(26)21-9-5-3-6-10-21/h3-15,18-19H,16-17H2,1-2H3,(H,29,35)
InChIKeyPQKZRVSSSDAMNO-UHFFFAOYSA-N
MW494.56 g/mol
LogP4.13
Rot. Bonds9

About N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide

N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide (PubChem CID 134136014) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide
PubChem CID134136014
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC NameN-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide
SMILESCOc1cc(Cn2cc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)nn2)cc(OC)c1
InChIInChI=1S/C28H26N6O3/c1-36-24-13-20(14-25(15-24)37-2)17-33-18-22(30-32-33)16-29-28(35)26-19-34(23-11-7-4-8-12-23)31-27(26)21-9-5-3-6-10-21/h3-15,18-19H,16-17H2,1-2H3,(H,29,35)
InChIKeyPQKZRVSSSDAMNO-UHFFFAOYSA-N
XLogP4.13
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(5-methyl-1-phenyl-1H-pyrazol-4-yl)formamido]propanamide
CID 23648343
N-(4-methoxyphenyl)-3-(4-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 1340223
N-(1-((3,5-dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)-3-methoxybenzamide
CID 25206166
N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-5-methoxy-2-(triazol-2-yl)benzamide
CID 57389318
N-(4-ethoxyphenyl)-1,3-diphenyl-1H-pyrazole-4-carboxamide
CID 7947603
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 24981609
N-[2-(3-fluoroanilino)-2-oxoethyl]-3-(3-methoxyphenyl)-N-methyl-1-(4-methylphenyl)pyrazole-4-carboxamide
CID 25161924
[1-[(3,4-Dimethoxyphenyl)methyl]triazol-4-yl]-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methanone
CID 122204529
N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 134133836
3-(4-chlorophenyl)-N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide
CID 134133847
N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 134137151
3-(4-chlorophenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide
CID 134138877

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide?
The IUPAC name of N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide (CID 134136014) is N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide?
The canonical SMILES for N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide is COc1cc(Cn2cc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)nn2)cc(OC)c1.
What is the InChIKey of N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide?
The InChIKey is PQKZRVSSSDAMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-36-24-13-20(14-25(15-24)37-2)17-33-18-22(30-32-33)16-29-28(35)26-19-34(23-11-7-4-8-12-23)31-27(26)21-9-5-3-6-10-21/h3-15,18-19H,16-17H2,1-2H3,(H,29,35).
What are the key properties of N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide?
N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide has a molecular weight of 494.56 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide is sourced from PubChem (CID 134136014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).