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

C26H20ClFN6O — CID 134137987

IUPAC3-(4-chlorophenyl)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESO=C(NCc1cn(Cc2ccc(F)cc2)nn1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C26H20ClFN6O/c27-20-10-8-19(9-11-20)25-24(17-34(31-25)23-4-2-1-3-5-23)26(35)29-14-22-16-33(32-30-22)15-18-6-12-21(28)13-7-18/h1-13,16-17H,14-15H2,(H,29,35)
InChIKeyGUSJDGPXWWDBSH-UHFFFAOYSA-N
MW486.94 g/mol
LogP4.90
Rot. Bonds7

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

3-(4-chlorophenyl)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 134137987) has the molecular formula C26H20ClFN6O and a molecular weight of 486.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide
PubChem CID134137987
Molecular FormulaC26H20ClFN6O
Molecular Weight486.94 g/mol
Exact Mass486.14
IUPAC Name3-(4-chlorophenyl)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESO=C(NCc1cn(Cc2ccc(F)cc2)nn1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C26H20ClFN6O/c27-20-10-8-19(9-11-20)25-24(17-34(31-25)23-4-2-1-3-5-23)26(35)29-14-22-16-33(32-30-22)15-18-6-12-21(28)13-7-18/h1-13,16-17H,14-15H2,(H,29,35)
InChIKeyGUSJDGPXWWDBSH-UHFFFAOYSA-N
XLogP4.90
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.94
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide (CID 134137987) is 3-(4-chlorophenyl)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide is O=C(NCc1cn(Cc2ccc(F)cc2)nn1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is GUSJDGPXWWDBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN6O/c27-20-10-8-19(9-11-20)25-24(17-34(31-25)23-4-2-1-3-5-23)26(35)29-14-22-16-33(32-30-22)15-18-6-12-21(28)13-7-18/h1-13,16-17H,14-15H2,(H,29,35).
What are the key properties of 3-(4-chlorophenyl)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide?
3-(4-chlorophenyl)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 486.94 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 134137987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).