4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide

C23H22ClF3N4O — CID 59631676

IUPAC4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
SMILESCN1CCC(CNC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)C1
InChIInChI=1S/C23H22ClF3N4O/c1-30-11-10-15(14-30)13-28-22(32)17-8-6-16(7-9-17)20-12-21(23(25,26)27)29-31(20)19-5-3-2-4-18(19)24/h2-9,12,15H,10-11,13-14H2,1H3,(H,28,32)
InChIKeyVGULTQRNAPZYNH-UHFFFAOYSA-N
MW462.90 g/mol
LogP4.89
Rot. Bonds5

About 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide

4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide (PubChem CID 59631676) has the molecular formula C23H22ClF3N4O and a molecular weight of 462.90 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
PubChem CID59631676
Molecular FormulaC23H22ClF3N4O
Molecular Weight462.90 g/mol
Exact Mass462.14
IUPAC Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
SMILESCN1CCC(CNC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)C1
InChIInChI=1S/C23H22ClF3N4O/c1-30-11-10-15(14-30)13-28-22(32)17-8-6-16(7-9-17)20-12-21(23(25,26)27)29-31(20)19-5-3-2-4-18(19)24/h2-9,12,15H,10-11,13-14H2,1H3,(H,28,32)
InChIKeyVGULTQRNAPZYNH-UHFFFAOYSA-N
XLogP4.89
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.90
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide?
The IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide (CID 59631676) is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide?
The canonical SMILES for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide is CN1CCC(CNC(=O)c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)C1.
What is the InChIKey of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide?
The InChIKey is VGULTQRNAPZYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O/c1-30-11-10-15(14-30)13-28-22(32)17-8-6-16(7-9-17)20-12-21(23(25,26)27)29-31(20)19-5-3-2-4-18(19)24/h2-9,12,15H,10-11,13-14H2,1H3,(H,28,32).
What are the key properties of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide?
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide has a molecular weight of 462.90 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide is sourced from PubChem (CID 59631676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).