4-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide

C27H26ClN3O2 — CID 19346665

IUPAC4-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
SMILESCc1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccc(Cl)cc4)cc3)c2C)c1
InChIInChI=1S/C27H26ClN3O2/c1-18-5-4-6-22(15-18)16-31-20(3)26(19(2)30-31)29-27(32)23-9-7-21(8-10-23)17-33-25-13-11-24(28)12-14-25/h4-15H,16-17H2,1-3H3,(H,29,32)
InChIKeyUDMGWWYSHUBFQR-UHFFFAOYSA-N
MW459.98 g/mol
LogP6.34
Rot. Bonds7

About 4-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide

4-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide (PubChem CID 19346665) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is 4-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
PubChem CID19346665
Molecular FormulaC27H26ClN3O2
Molecular Weight459.98 g/mol
Exact Mass459.17
IUPAC Name4-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
SMILESCc1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccc(Cl)cc4)cc3)c2C)c1
InChIInChI=1S/C27H26ClN3O2/c1-18-5-4-6-22(15-18)16-31-20(3)26(19(2)30-31)29-27(32)23-9-7-21(8-10-23)17-33-25-13-11-24(28)12-14-25/h4-15H,16-17H2,1-3H3,(H,29,32)
InChIKeyUDMGWWYSHUBFQR-UHFFFAOYSA-N
XLogP6.34
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19337759
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3-chlorophenoxy)methyl]benzamide
CID 19335847
4-[(3-chlorophenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19408421
4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19411936
N-[1-[(3-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(phenoxymethyl)benzamide
CID 134328759
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19338021
2-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19346706
3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19396109
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19411816
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19411942
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
CID 19346560
4-[(2,4-dichlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19411842

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The IUPAC name of 4-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide (CID 19346665) is 4-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 4-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 4-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide is Cc1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccc(Cl)cc4)cc3)c2C)c1.
What is the InChIKey of 4-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The InChIKey is UDMGWWYSHUBFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2/c1-18-5-4-6-22(15-18)16-31-20(3)26(19(2)30-31)29-27(32)23-9-7-21(8-10-23)17-33-25-13-11-24(28)12-14-25/h4-15H,16-17H2,1-3H3,(H,29,32).
What are the key properties of 4-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide?
4-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide has a molecular weight of 459.98 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 19346665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).