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

C28H26N6O3 — CID 134150899

IUPAC3-(4-methoxyphenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)nn2)cc1
InChIInChI=1S/C28H26N6O3/c1-36-24-12-8-20(9-13-24)17-33-18-22(30-32-33)16-29-28(35)26-19-34(23-6-4-3-5-7-23)31-27(26)21-10-14-25(37-2)15-11-21/h3-15,18-19H,16-17H2,1-2H3,(H,29,35)
InChIKeyCTQJTDSTPYIMFY-UHFFFAOYSA-N
MW494.56 g/mol
LogP4.13
Rot. Bonds9

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

3-(4-methoxyphenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 134150899) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide
PubChem CID134150899
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Name3-(4-methoxyphenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)nn2)cc1
InChIInChI=1S/C28H26N6O3/c1-36-24-12-8-20(9-13-24)17-33-18-22(30-32-33)16-29-28(35)26-19-34(23-6-4-3-5-7-23)31-27(26)21-10-14-25(37-2)15-11-21/h3-15,18-19H,16-17H2,1-2H3,(H,29,35)
InChIKeyCTQJTDSTPYIMFY-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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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide (CID 134150899) is 3-(4-methoxyphenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide is COc1ccc(Cn2cc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)nn2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is CTQJTDSTPYIMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-36-24-12-8-20(9-13-24)17-33-18-22(30-32-33)16-29-28(35)26-19-34(23-6-4-3-5-7-23)31-27(26)21-10-14-25(37-2)15-11-21/h3-15,18-19H,16-17H2,1-2H3,(H,29,35).
What are the key properties of 3-(4-methoxyphenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide?
3-(4-methoxyphenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-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 3-(4-methoxyphenyl)-N-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 134150899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).