2-chloro-N-[2-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide

C18H13ClF3N3O2 — CID 67468347

IUPAC2-chloro-N-[2-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2ccccc2Cl)c(O)c1
InChIInChI=1S/C18H13ClF3N3O2/c1-25-14(9-16(24-25)18(20,21)22)10-6-7-13(15(26)8-10)23-17(27)11-4-2-3-5-12(11)19/h2-9,26H,1H3,(H,23,27)
InChIKeyPNJZOELJKQGDAG-UHFFFAOYSA-N
MW395.77 g/mol
LogP4.72
Rot. Bonds3

About 2-chloro-N-[2-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide

2-chloro-N-[2-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide (PubChem CID 67468347) has the molecular formula C18H13ClF3N3O2 and a molecular weight of 395.77 g/mol. Its IUPAC name is 2-chloro-N-[2-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide
PubChem CID67468347
Molecular FormulaC18H13ClF3N3O2
Molecular Weight395.77 g/mol
Exact Mass395.06
IUPAC Name2-chloro-N-[2-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2ccccc2Cl)c(O)c1
InChIInChI=1S/C18H13ClF3N3O2/c1-25-14(9-16(24-25)18(20,21)22)10-6-7-13(15(26)8-10)23-17(27)11-4-2-3-5-12(11)19/h2-9,26H,1H3,(H,23,27)
InChIKeyPNJZOELJKQGDAG-UHFFFAOYSA-N
XLogP4.72
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.77
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[2-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide (CID 67468347) is 2-chloro-N-[2-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide is Cn1nc(C(F)(F)F)cc1-c1ccc(NC(=O)c2ccccc2Cl)c(O)c1.
What is the InChIKey of 2-chloro-N-[2-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide?
The InChIKey is PNJZOELJKQGDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O2/c1-25-14(9-16(24-25)18(20,21)22)10-6-7-13(15(26)8-10)23-17(27)11-4-2-3-5-12(11)19/h2-9,26H,1H3,(H,23,27).
What are the key properties of 2-chloro-N-[2-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide?
2-chloro-N-[2-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide has a molecular weight of 395.77 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide is sourced from PubChem (CID 67468347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).