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

C28H25ClN6O3 — CID 134133847

IUPAC3-(4-chlorophenyl)-N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)nn2)cc1OC
InChIInChI=1S/C28H25ClN6O3/c1-37-25-13-8-19(14-26(25)38-2)16-34-17-22(31-33-34)15-30-28(36)24-18-35(23-6-4-3-5-7-23)32-27(24)20-9-11-21(29)12-10-20/h3-14,17-18H,15-16H2,1-2H3,(H,30,36)
InChIKeyZNTJDHXRXULGHM-UHFFFAOYSA-N
MW529.00 g/mol
LogP4.78
Rot. Bonds9

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

3-(4-chlorophenyl)-N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 134133847) has the molecular formula C28H25ClN6O3 and a molecular weight of 529.00 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide
PubChem CID134133847
Molecular FormulaC28H25ClN6O3
Molecular Weight529.00 g/mol
Exact Mass528.17
IUPAC Name3-(4-chlorophenyl)-N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(Cn2cc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)nn2)cc1OC
InChIInChI=1S/C28H25ClN6O3/c1-37-25-13-8-19(14-26(25)38-2)16-34-17-22(31-33-34)15-30-28(36)24-18-35(23-6-4-3-5-7-23)32-27(24)20-9-11-21(29)12-10-20/h3-14,17-18H,15-16H2,1-2H3,(H,30,36)
InChIKeyZNTJDHXRXULGHM-UHFFFAOYSA-N
XLogP4.78
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.00
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide (CID 134133847) is 3-(4-chlorophenyl)-N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide is COc1ccc(Cn2cc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)nn2)cc1OC.
What is the InChIKey of 3-(4-chlorophenyl)-N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is ZNTJDHXRXULGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O3/c1-37-25-13-8-19(14-26(25)38-2)16-34-17-22(31-33-34)15-30-28(36)24-18-35(23-6-4-3-5-7-23)32-27(24)20-9-11-21(29)12-10-20/h3-14,17-18H,15-16H2,1-2H3,(H,30,36).
What are the key properties of 3-(4-chlorophenyl)-N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide?
3-(4-chlorophenyl)-N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 529.00 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 134133847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).