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

C26H20ClFN6O — CID 134149629

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

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

N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 134149629) has the molecular formula C26H20ClFN6O and a molecular weight of 486.94 g/mol. Its IUPAC name is N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID134149629
Molecular FormulaC26H20ClFN6O
Molecular Weight486.94 g/mol
Exact Mass486.14
IUPAC NameN-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide
SMILESO=C(NCc1cn(Cc2ccc(Cl)cc2)nn1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C26H20ClFN6O/c27-20-10-6-18(7-11-20)15-33-16-22(30-32-33)14-29-26(35)24-17-34(23-4-2-1-3-5-23)31-25(24)19-8-12-21(28)13-9-19/h1-13,16-17H,14-15H2,(H,29,35)
InChIKeyBNKFLXCKPMUZJU-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 N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide (CID 134149629) is N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide is O=C(NCc1cn(Cc2ccc(Cl)cc2)nn1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is BNKFLXCKPMUZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN6O/c27-20-10-6-18(7-11-20)15-33-16-22(30-32-33)14-29-26(35)24-17-34(23-4-2-1-3-5-23)31-25(24)19-8-12-21(28)13-9-19/h1-13,16-17H,14-15H2,(H,29,35).
What are the key properties of N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide?
N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-fluorophenyl)-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 N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 134149629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).