N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-(phenoxymethyl)benzamide

C26H25N3O2 — CID 134328815

IUPACN-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-(phenoxymethyl)benzamide
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=O)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C26H25N3O2/c1-19-25(20(2)29(28-19)17-21-9-5-3-6-10-21)27-26(30)23-15-13-22(14-16-23)18-31-24-11-7-4-8-12-24/h3-16H,17-18H2,1-2H3,(H,27,30)
InChIKeyCBJZEZXQRHJZNJ-UHFFFAOYSA-N
MW411.51 g/mol
LogP5.38
Rot. Bonds7

About N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-(phenoxymethyl)benzamide

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-(phenoxymethyl)benzamide (PubChem CID 134328815) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-(phenoxymethyl)benzamide.

Molecular Properties

Compound NameN-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-(phenoxymethyl)benzamide
PubChem CID134328815
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC NameN-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-(phenoxymethyl)benzamide
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=O)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C26H25N3O2/c1-19-25(20(2)29(28-19)17-21-9-5-3-6-10-21)27-26(30)23-15-13-22(14-16-23)18-31-24-11-7-4-8-12-24/h3-16H,17-18H2,1-2H3,(H,27,30)
InChIKeyCBJZEZXQRHJZNJ-UHFFFAOYSA-N
XLogP5.38
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-(phenoxymethyl)benzamide?
The IUPAC name of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-(phenoxymethyl)benzamide (CID 134328815) is N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-(phenoxymethyl)benzamide.
What is the SMILES notation for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-(phenoxymethyl)benzamide?
The canonical SMILES for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-(phenoxymethyl)benzamide is Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1ccc(COc2ccccc2)cc1.
What is the InChIKey of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-(phenoxymethyl)benzamide?
The InChIKey is CBJZEZXQRHJZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-19-25(20(2)29(28-19)17-21-9-5-3-6-10-21)27-26(30)23-15-13-22(14-16-23)18-31-24-11-7-4-8-12-24/h3-16H,17-18H2,1-2H3,(H,27,30).
What are the key properties of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-(phenoxymethyl)benzamide?
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-(phenoxymethyl)benzamide has a molecular weight of 411.51 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-(phenoxymethyl)benzamide is sourced from PubChem (CID 134328815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).