3-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

C24H24ClF3N4O3 — CID 166201337

IUPAC3-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1CCC(CNC(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23ClN4O.C2HF3O2/c1-26-12-11-16(15-26)14-24-22(28)21-13-20(17-7-9-18(23)10-8-17)25-27(21)19-5-3-2-4-6-19;3-2(4,5)1(6)7/h2-10,13,16H,11-12,14-15H2,1H3,(H,24,28);(H,6,7)
InChIKeyYYEHRRKWRNCIHD-UHFFFAOYSA-N
MW508.93 g/mol
LogP4.51
Rot. Bonds5

About 3-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid

3-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166201337) has the molecular formula C24H24ClF3N4O3 and a molecular weight of 508.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166201337
Molecular FormulaC24H24ClF3N4O3
Molecular Weight508.93 g/mol
Exact Mass508.15
IUPAC Name3-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1CCC(CNC(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23ClN4O.C2HF3O2/c1-26-12-11-16(15-26)14-24-22(28)21-13-20(17-7-9-18(23)10-8-17)25-27(21)19-5-3-2-4-6-19;3-2(4,5)1(6)7/h2-10,13,16H,11-12,14-15H2,1H3,(H,24,28);(H,6,7)
InChIKeyYYEHRRKWRNCIHD-UHFFFAOYSA-N
XLogP4.51
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.93
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 166201337) is 3-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is CN1CCC(CNC(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YYEHRRKWRNCIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O.C2HF3O2/c1-26-12-11-16(15-26)14-24-22(28)21-13-20(17-7-9-18(23)10-8-17)25-27(21)19-5-3-2-4-6-19;3-2(4,5)1(6)7/h2-10,13,16H,11-12,14-15H2,1H3,(H,24,28);(H,6,7).
What are the key properties of 3-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid?
3-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 508.93 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylpyrazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166201337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).