2,6-dichloro-N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-3-yl]benzamide

C21H20Cl3N3O2 — CID 59548021

IUPAC2,6-dichloro-N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-3-yl]benzamide
SMILESCC(C)COc1ccc(Cl)cc1Cn1ccc(NC(=O)c2c(Cl)cccc2Cl)n1
InChIInChI=1S/C21H20Cl3N3O2/c1-13(2)12-29-18-7-6-15(22)10-14(18)11-27-9-8-19(26-27)25-21(28)20-16(23)4-3-5-17(20)24/h3-10,13H,11-12H2,1-2H3,(H,25,26,28)
InChIKeyFRWOLEQBACYNQR-UHFFFAOYSA-N
MW452.77 g/mol
LogP6.18
Rot. Bonds7

About 2,6-dichloro-N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-3-yl]benzamide

2,6-dichloro-N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-3-yl]benzamide (PubChem CID 59548021) has the molecular formula C21H20Cl3N3O2 and a molecular weight of 452.77 g/mol. Its IUPAC name is 2,6-dichloro-N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-3-yl]benzamide
PubChem CID59548021
Molecular FormulaC21H20Cl3N3O2
Molecular Weight452.77 g/mol
Exact Mass451.06
IUPAC Name2,6-dichloro-N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-3-yl]benzamide
SMILESCC(C)COc1ccc(Cl)cc1Cn1ccc(NC(=O)c2c(Cl)cccc2Cl)n1
InChIInChI=1S/C21H20Cl3N3O2/c1-13(2)12-29-18-7-6-15(22)10-14(18)11-27-9-8-19(26-27)25-21(28)20-16(23)4-3-5-17(20)24/h3-10,13H,11-12H2,1-2H3,(H,25,26,28)
InChIKeyFRWOLEQBACYNQR-UHFFFAOYSA-N
XLogP6.18
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.77
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dichloro-N-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 59547908
2,3-dichloro-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19347045
4-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiophene-2-carboxamide
CID 19486686
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]pyridine-2-carboxamide
CID 35537616
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethoxybenzamide
CID 19285747
1-[(5-chloro-2-propan-2-yloxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide
CID 66725523
4-[(2-chlorophenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiophene-2-carboxamide
CID 19503134
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dimethoxybenzamide
CID 19345356
3-[(2,4-dichlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284551
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-[1-(2-methylpropylamino)ethyl]benzamide;hydrochloride
CID 44568629
5-[(2-chlorophenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 19345292
1-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19277824

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-3-yl]benzamide?
The IUPAC name of 2,6-dichloro-N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-3-yl]benzamide (CID 59548021) is 2,6-dichloro-N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-3-yl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-3-yl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-3-yl]benzamide is CC(C)COc1ccc(Cl)cc1Cn1ccc(NC(=O)c2c(Cl)cccc2Cl)n1.
What is the InChIKey of 2,6-dichloro-N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-3-yl]benzamide?
The InChIKey is FRWOLEQBACYNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3N3O2/c1-13(2)12-29-18-7-6-15(22)10-14(18)11-27-9-8-19(26-27)25-21(28)20-16(23)4-3-5-17(20)24/h3-10,13H,11-12H2,1-2H3,(H,25,26,28).
What are the key properties of 2,6-dichloro-N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-3-yl]benzamide?
2,6-dichloro-N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-3-yl]benzamide has a molecular weight of 452.77 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 59548021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).