1,3-diphenyl-N-[[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide

C29H28N6O4 — CID 134148953

IUPAC1,3-diphenyl-N-[[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
SMILESCOc1cc(Cn2cc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)nn2)cc(OC)c1OC
InChIInChI=1S/C29H28N6O4/c1-37-25-14-20(15-26(38-2)28(25)39-3)17-34-18-22(31-33-34)16-30-29(36)24-19-35(23-12-8-5-9-13-23)32-27(24)21-10-6-4-7-11-21/h4-15,18-19H,16-17H2,1-3H3,(H,30,36)
InChIKeyODVLAJXTVNSVNH-UHFFFAOYSA-N
MW524.58 g/mol
LogP4.13
Rot. Bonds10

About 1,3-diphenyl-N-[[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide

1,3-diphenyl-N-[[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide (PubChem CID 134148953) has the molecular formula C29H28N6O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is 1,3-diphenyl-N-[[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1,3-diphenyl-N-[[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
PubChem CID134148953
Molecular FormulaC29H28N6O4
Molecular Weight524.58 g/mol
Exact Mass524.22
IUPAC Name1,3-diphenyl-N-[[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
SMILESCOc1cc(Cn2cc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)nn2)cc(OC)c1OC
InChIInChI=1S/C29H28N6O4/c1-37-25-14-20(15-26(38-2)28(25)39-3)17-34-18-22(31-33-34)16-30-29(36)24-19-35(23-12-8-5-9-13-23)32-27(24)21-10-6-4-7-11-21/h4-15,18-19H,16-17H2,1-3H3,(H,30,36)
InChIKeyODVLAJXTVNSVNH-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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Frequently Asked Questions

What is the IUPAC name of 1,3-diphenyl-N-[[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1,3-diphenyl-N-[[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide (CID 134148953) is 1,3-diphenyl-N-[[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1,3-diphenyl-N-[[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1,3-diphenyl-N-[[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide is COc1cc(Cn2cc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)nn2)cc(OC)c1OC.
What is the InChIKey of 1,3-diphenyl-N-[[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide?
The InChIKey is ODVLAJXTVNSVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4/c1-37-25-14-20(15-26(38-2)28(25)39-3)17-34-18-22(31-33-34)16-30-29(36)24-19-35(23-12-8-5-9-13-23)32-27(24)21-10-6-4-7-11-21/h4-15,18-19H,16-17H2,1-3H3,(H,30,36).
What are the key properties of 1,3-diphenyl-N-[[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide?
1,3-diphenyl-N-[[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]methyl]pyrazole-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 1,3-diphenyl-N-[[1-[(3,4,5-trimethoxyphenyl)methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 134148953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).