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

C26H21ClN6O — CID 134149025

IUPACN-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide
SMILESO=C(NCc1cn(Cc2ccc(Cl)cc2)nn1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C26H21ClN6O/c27-21-13-11-19(12-14-21)16-32-17-22(29-31-32)15-28-26(34)24-18-33(23-9-5-2-6-10-23)30-25(24)20-7-3-1-4-8-20/h1-14,17-18H,15-16H2,(H,28,34)
InChIKeyBOVINYAPDMVWMF-UHFFFAOYSA-N
MW468.95 g/mol
LogP4.76
Rot. Bonds7

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

N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide (PubChem CID 134149025) has the molecular formula C26H21ClN6O and a molecular weight of 468.95 g/mol. Its IUPAC name is N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide
PubChem CID134149025
Molecular FormulaC26H21ClN6O
Molecular Weight468.95 g/mol
Exact Mass468.15
IUPAC NameN-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide
SMILESO=C(NCc1cn(Cc2ccc(Cl)cc2)nn1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C26H21ClN6O/c27-21-13-11-19(12-14-21)16-32-17-22(29-31-32)15-28-26(34)24-18-33(23-9-5-2-6-10-23)30-25(24)20-7-3-1-4-8-20/h1-14,17-18H,15-16H2,(H,28,34)
InChIKeyBOVINYAPDMVWMF-UHFFFAOYSA-N
XLogP4.76
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.95
LogP ≤ 54.76
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]-1,3-diphenylpyrazole-4-carboxamide?
The IUPAC name of N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide (CID 134149025) is N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide?
The canonical SMILES for N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide is O=C(NCc1cn(Cc2ccc(Cl)cc2)nn1)c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide?
The InChIKey is BOVINYAPDMVWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O/c27-21-13-11-19(12-14-21)16-32-17-22(29-31-32)15-28-26(34)24-18-33(23-9-5-2-6-10-23)30-25(24)20-7-3-1-4-8-20/h1-14,17-18H,15-16H2,(H,28,34).
What are the key properties of N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide?
N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-1,3-diphenylpyrazole-4-carboxamide has a molecular weight of 468.95 g/mol, XLogP of 4.76, 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]-1,3-diphenylpyrazole-4-carboxamide is sourced from PubChem (CID 134149025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).