3,4-dichloro-N-[4-[[5-methyl-4-(2-oxoethyl)pyrazol-1-yl]methyl]phenyl]benzamide

C20H17Cl2N3O2 — CID 126490111

IUPAC3,4-dichloro-N-[4-[[5-methyl-4-(2-oxoethyl)pyrazol-1-yl]methyl]phenyl]benzamide
SMILESCc1c(CC=O)cnn1Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C20H17Cl2N3O2/c1-13-16(8-9-26)11-23-25(13)12-14-2-5-17(6-3-14)24-20(27)15-4-7-18(21)19(22)10-15/h2-7,9-11H,8,12H2,1H3,(H,24,27)
InChIKeyXEBRFNLDMICXBK-UHFFFAOYSA-N
MW402.28 g/mol
LogP4.54
Rot. Bonds6

About 3,4-dichloro-N-[4-[[5-methyl-4-(2-oxoethyl)pyrazol-1-yl]methyl]phenyl]benzamide

3,4-dichloro-N-[4-[[5-methyl-4-(2-oxoethyl)pyrazol-1-yl]methyl]phenyl]benzamide (PubChem CID 126490111) has the molecular formula C20H17Cl2N3O2 and a molecular weight of 402.28 g/mol. Its IUPAC name is 3,4-dichloro-N-[4-[[5-methyl-4-(2-oxoethyl)pyrazol-1-yl]methyl]phenyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[4-[[5-methyl-4-(2-oxoethyl)pyrazol-1-yl]methyl]phenyl]benzamide
PubChem CID126490111
Molecular FormulaC20H17Cl2N3O2
Molecular Weight402.28 g/mol
Exact Mass401.07
IUPAC Name3,4-dichloro-N-[4-[[5-methyl-4-(2-oxoethyl)pyrazol-1-yl]methyl]phenyl]benzamide
SMILESCc1c(CC=O)cnn1Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C20H17Cl2N3O2/c1-13-16(8-9-26)11-23-25(13)12-14-2-5-17(6-3-14)24-20(27)15-4-7-18(21)19(22)10-15/h2-7,9-11H,8,12H2,1H3,(H,24,27)
InChIKeyXEBRFNLDMICXBK-UHFFFAOYSA-N
XLogP4.54
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-[4-(methylaminomethyl)phenyl]benzamide
CID 71019742
2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071729
2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]acetic acid
CID 90182032
3,4-dichloro-N-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]benzamide chloride
CID 25269154
3,4-dichloro-N-[4-(cyanomethyl)phenyl]benzamide
CID 674696
3,4-dichloro-N-(3,4-dimethylphenyl)benzamide
CID 677956
N-[4-(tert-butylamino)phenyl]-3,4-dichlorobenzamide
CID 112984878
N-[4-[(4-bromobenzoyl)amino]phenyl]-3,4-dichlorobenzamide
CID 21211970
N-(2-benzylpyrazol-3-yl)-3,4-dichlorobenzamide
CID 7589760
4-chloro-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-methylsulfonylbenzamide
CID 39862672
1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603008
3,4-dichloro-N-[4-[(2-hydroxybenzoyl)amino]phenyl]benzamide
CID 624416

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[4-[[5-methyl-4-(2-oxoethyl)pyrazol-1-yl]methyl]phenyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[4-[[5-methyl-4-(2-oxoethyl)pyrazol-1-yl]methyl]phenyl]benzamide (CID 126490111) is 3,4-dichloro-N-[4-[[5-methyl-4-(2-oxoethyl)pyrazol-1-yl]methyl]phenyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[4-[[5-methyl-4-(2-oxoethyl)pyrazol-1-yl]methyl]phenyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[4-[[5-methyl-4-(2-oxoethyl)pyrazol-1-yl]methyl]phenyl]benzamide is Cc1c(CC=O)cnn1Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 3,4-dichloro-N-[4-[[5-methyl-4-(2-oxoethyl)pyrazol-1-yl]methyl]phenyl]benzamide?
The InChIKey is XEBRFNLDMICXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2/c1-13-16(8-9-26)11-23-25(13)12-14-2-5-17(6-3-14)24-20(27)15-4-7-18(21)19(22)10-15/h2-7,9-11H,8,12H2,1H3,(H,24,27).
What are the key properties of 3,4-dichloro-N-[4-[[5-methyl-4-(2-oxoethyl)pyrazol-1-yl]methyl]phenyl]benzamide?
3,4-dichloro-N-[4-[[5-methyl-4-(2-oxoethyl)pyrazol-1-yl]methyl]phenyl]benzamide has a molecular weight of 402.28 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[4-[[5-methyl-4-(2-oxoethyl)pyrazol-1-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 126490111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).