4-[(3-chlorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide

C27H26ClN3O3 — CID 19408421

IUPAC4-[(3-chlorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
SMILESCOc1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4cccc(Cl)c4)cc3)c2C)c1
InChIInChI=1S/C27H26ClN3O3/c1-18-26(19(2)31(30-18)16-21-6-4-8-24(14-21)33-3)29-27(32)22-12-10-20(11-13-22)17-34-25-9-5-7-23(28)15-25/h4-15H,16-17H2,1-3H3,(H,29,32)
InChIKeyQYQGSJWXNGMUGU-UHFFFAOYSA-N
MW475.98 g/mol
LogP6.04
Rot. Bonds8

About 4-[(3-chlorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide

4-[(3-chlorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide (PubChem CID 19408421) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is 4-[(3-chlorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide.

Molecular Properties

Compound Name4-[(3-chlorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
PubChem CID19408421
Molecular FormulaC27H26ClN3O3
Molecular Weight475.98 g/mol
Exact Mass475.17
IUPAC Name4-[(3-chlorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
SMILESCOc1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4cccc(Cl)c4)cc3)c2C)c1
InChIInChI=1S/C27H26ClN3O3/c1-18-26(19(2)31(30-18)16-21-6-4-8-24(14-21)33-3)29-27(32)22-12-10-20(11-13-22)17-34-25-9-5-7-23(28)15-25/h4-15H,16-17H2,1-3H3,(H,29,32)
InChIKeyQYQGSJWXNGMUGU-UHFFFAOYSA-N
XLogP6.04
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.98
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3-chlorophenoxy)methyl]benzamide
CID 19335847
4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19411936
3-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19341138
4-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19346665
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19408425
4-fluoro-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19408479
3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19335979
N-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(phenoxymethyl)benzamide
CID 134328759
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19408332
2,4-dichloro-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19408497
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19408481
3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19396109

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
The IUPAC name of 4-[(3-chlorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide (CID 19408421) is 4-[(3-chlorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide.
What is the SMILES notation for 4-[(3-chlorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
The canonical SMILES for 4-[(3-chlorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide is COc1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4cccc(Cl)c4)cc3)c2C)c1.
What is the InChIKey of 4-[(3-chlorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
The InChIKey is QYQGSJWXNGMUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O3/c1-18-26(19(2)31(30-18)16-21-6-4-8-24(14-21)33-3)29-27(32)22-12-10-20(11-13-22)17-34-25-9-5-7-23(28)15-25/h4-15H,16-17H2,1-3H3,(H,29,32).
What are the key properties of 4-[(3-chlorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
4-[(3-chlorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide has a molecular weight of 475.98 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide is sourced from PubChem (CID 19408421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).