4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-(hydroxymethyl)-N-methylbenzamide

C20H18Cl2F3N3O2 — CID 67044115

IUPAC4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-(hydroxymethyl)-N-methylbenzamide
SMILESCNC(=O)c1ccc(C2=NN(C)C(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1CO
InChIInChI=1S/C20H18Cl2F3N3O2/c1-26-18(30)16-4-3-11(5-12(16)10-29)17-9-19(20(23,24)25,28(2)27-17)13-6-14(21)8-15(22)7-13/h3-8,29H,9-10H2,1-2H3,(H,26,30)
InChIKeyDLPBEGGSQUFMGG-UHFFFAOYSA-N
MW460.28 g/mol
LogP4.34
Rot. Bonds4

About 4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-(hydroxymethyl)-N-methylbenzamide

4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-(hydroxymethyl)-N-methylbenzamide (PubChem CID 67044115) has the molecular formula C20H18Cl2F3N3O2 and a molecular weight of 460.28 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-(hydroxymethyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-(hydroxymethyl)-N-methylbenzamide
PubChem CID67044115
Molecular FormulaC20H18Cl2F3N3O2
Molecular Weight460.28 g/mol
Exact Mass459.07
IUPAC Name4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-(hydroxymethyl)-N-methylbenzamide
SMILESCNC(=O)c1ccc(C2=NN(C)C(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1CO
InChIInChI=1S/C20H18Cl2F3N3O2/c1-26-18(30)16-4-3-11(5-12(16)10-29)17-9-19(20(23,24)25,28(2)27-17)13-6-14(21)8-15(22)7-13/h3-8,29H,9-10H2,1-2H3,(H,26,30)
InChIKeyDLPBEGGSQUFMGG-UHFFFAOYSA-N
XLogP4.34
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.28
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-(hydroxymethyl)-N-methylbenzamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-(hydroxymethyl)-N-methylbenzamide (CID 67044115) is 4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-(hydroxymethyl)-N-methylbenzamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-(hydroxymethyl)-N-methylbenzamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-(hydroxymethyl)-N-methylbenzamide is CNC(=O)c1ccc(C2=NN(C)C(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1CO.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-(hydroxymethyl)-N-methylbenzamide?
The InChIKey is DLPBEGGSQUFMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F3N3O2/c1-26-18(30)16-4-3-11(5-12(16)10-29)17-9-19(20(23,24)25,28(2)27-17)13-6-14(21)8-15(22)7-13/h3-8,29H,9-10H2,1-2H3,(H,26,30).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-(hydroxymethyl)-N-methylbenzamide?
4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-(hydroxymethyl)-N-methylbenzamide has a molecular weight of 460.28 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-1-methyl-5-(trifluoromethyl)-4H-pyrazol-3-yl]-2-(hydroxymethyl)-N-methylbenzamide is sourced from PubChem (CID 67044115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).