3-[(4-cyanophenoxy)methyl]-N-(4-methyl-1-phenylpyrazol-3-yl)benzamide

C25H20N4O2 — CID 86954205

IUPAC3-[(4-cyanophenoxy)methyl]-N-(4-methyl-1-phenylpyrazol-3-yl)benzamide
SMILESCc1cn(-c2ccccc2)nc1NC(=O)c1cccc(COc2ccc(C#N)cc2)c1
InChIInChI=1S/C25H20N4O2/c1-18-16-29(22-8-3-2-4-9-22)28-24(18)27-25(30)21-7-5-6-20(14-21)17-31-23-12-10-19(15-26)11-13-23/h2-14,16H,17H2,1H3,(H,27,28,30)
InChIKeyKAMCVGHVXKPIMA-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.88
Rot. Bonds6

About 3-[(4-cyanophenoxy)methyl]-N-(4-methyl-1-phenylpyrazol-3-yl)benzamide

3-[(4-cyanophenoxy)methyl]-N-(4-methyl-1-phenylpyrazol-3-yl)benzamide (PubChem CID 86954205) has the molecular formula C25H20N4O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-[(4-cyanophenoxy)methyl]-N-(4-methyl-1-phenylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[(4-cyanophenoxy)methyl]-N-(4-methyl-1-phenylpyrazol-3-yl)benzamide
PubChem CID86954205
Molecular FormulaC25H20N4O2
Molecular Weight408.46 g/mol
Exact Mass408.16
IUPAC Name3-[(4-cyanophenoxy)methyl]-N-(4-methyl-1-phenylpyrazol-3-yl)benzamide
SMILESCc1cn(-c2ccccc2)nc1NC(=O)c1cccc(COc2ccc(C#N)cc2)c1
InChIInChI=1S/C25H20N4O2/c1-18-16-29(22-8-3-2-4-9-22)28-24(18)27-25(30)21-7-5-6-20(14-21)17-31-23-12-10-19(15-26)11-13-23/h2-14,16H,17H2,1H3,(H,27,28,30)
InChIKeyKAMCVGHVXKPIMA-UHFFFAOYSA-N
XLogP4.88
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenoxy)methyl]-N-(4-methyl-1-phenylpyrazol-3-yl)benzamide?
The IUPAC name of 3-[(4-cyanophenoxy)methyl]-N-(4-methyl-1-phenylpyrazol-3-yl)benzamide (CID 86954205) is 3-[(4-cyanophenoxy)methyl]-N-(4-methyl-1-phenylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-[(4-cyanophenoxy)methyl]-N-(4-methyl-1-phenylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-[(4-cyanophenoxy)methyl]-N-(4-methyl-1-phenylpyrazol-3-yl)benzamide is Cc1cn(-c2ccccc2)nc1NC(=O)c1cccc(COc2ccc(C#N)cc2)c1.
What is the InChIKey of 3-[(4-cyanophenoxy)methyl]-N-(4-methyl-1-phenylpyrazol-3-yl)benzamide?
The InChIKey is KAMCVGHVXKPIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2/c1-18-16-29(22-8-3-2-4-9-22)28-24(18)27-25(30)21-7-5-6-20(14-21)17-31-23-12-10-19(15-26)11-13-23/h2-14,16H,17H2,1H3,(H,27,28,30).
What are the key properties of 3-[(4-cyanophenoxy)methyl]-N-(4-methyl-1-phenylpyrazol-3-yl)benzamide?
3-[(4-cyanophenoxy)methyl]-N-(4-methyl-1-phenylpyrazol-3-yl)benzamide has a molecular weight of 408.46 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanophenoxy)methyl]-N-(4-methyl-1-phenylpyrazol-3-yl)benzamide is sourced from PubChem (CID 86954205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).