3-[(2,4-dimethylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide

C32H29N3O2 — CID 19290281

IUPAC3-[(2,4-dimethylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
SMILESCc1ccc(OCc2cccc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)c2)c(C)c1
InChIInChI=1S/C32H29N3O2/c1-23-16-17-30(24(2)18-23)37-22-25-10-9-13-27(19-25)32(36)33-20-28-21-35(29-14-7-4-8-15-29)34-31(28)26-11-5-3-6-12-26/h3-19,21H,20,22H2,1-2H3,(H,33,36)
InChIKeyJSIVSQCLYUFSSE-UHFFFAOYSA-N
MW487.60 g/mol
LogP6.67
Rot. Bonds8

About 3-[(2,4-dimethylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide

3-[(2,4-dimethylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide (PubChem CID 19290281) has the molecular formula C32H29N3O2 and a molecular weight of 487.60 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[(2,4-dimethylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
PubChem CID19290281
Molecular FormulaC32H29N3O2
Molecular Weight487.60 g/mol
Exact Mass487.23
IUPAC Name3-[(2,4-dimethylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
SMILESCc1ccc(OCc2cccc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)c2)c(C)c1
InChIInChI=1S/C32H29N3O2/c1-23-16-17-30(24(2)18-23)37-22-25-10-9-13-27(19-25)32(36)33-20-28-21-35(29-14-7-4-8-15-29)34-31(28)26-11-5-3-6-12-26/h3-19,21H,20,22H2,1-2H3,(H,33,36)
InChIKeyJSIVSQCLYUFSSE-UHFFFAOYSA-N
XLogP6.67
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chloro-5-methylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19290270
N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(methoxymethyl)benzamide
CID 24548704
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19290273
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19288852
3-[(2,4-dimethylphenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 19292623
3-(1,3-dioxoisoindol-2-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19288807
3-[(4-chloro-2-methylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide
CID 19288491
4-chloro-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19290337
N-[2-(4-bromopyrazol-1-yl)ethyl]-3-[(2,4-dimethylphenoxy)methyl]benzamide
CID 19282912
3-[(2,4-dimethylphenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
CID 19323834
N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 27864271
(E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19288822

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide?
The IUPAC name of 3-[(2,4-dimethylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide (CID 19290281) is 3-[(2,4-dimethylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for 3-[(2,4-dimethylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide?
The canonical SMILES for 3-[(2,4-dimethylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide is Cc1ccc(OCc2cccc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)c2)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide?
The InChIKey is JSIVSQCLYUFSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O2/c1-23-16-17-30(24(2)18-23)37-22-25-10-9-13-27(19-25)32(36)33-20-28-21-35(29-14-7-4-8-15-29)34-31(28)26-11-5-3-6-12-26/h3-19,21H,20,22H2,1-2H3,(H,33,36).
What are the key properties of 3-[(2,4-dimethylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide?
3-[(2,4-dimethylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide has a molecular weight of 487.60 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenoxy)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 19290281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).