N-[2-(azetidin-1-yl)ethyl]-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

C24H24F4N4O3 — CID 166180406

IUPACN-[2-(azetidin-1-yl)ethyl]-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NCCN2CCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23FN4O.C2HF3O2/c1-16-3-5-17(6-4-16)21-20(22(28)24-11-14-26-12-2-13-26)15-27(25-21)19-9-7-18(23)8-10-19;3-2(4,5)1(6)7/h3-10,15H,2,11-14H2,1H3,(H,24,28);(H,6,7)
InChIKeyLMXNCWDBPFQIQO-UHFFFAOYSA-N
MW492.47 g/mol
LogP4.06
Rot. Bonds6

About N-[2-(azetidin-1-yl)ethyl]-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[2-(azetidin-1-yl)ethyl]-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166180406) has the molecular formula C24H24F4N4O3 and a molecular weight of 492.47 g/mol. Its IUPAC name is N-[2-(azetidin-1-yl)ethyl]-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(azetidin-1-yl)ethyl]-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166180406
Molecular FormulaC24H24F4N4O3
Molecular Weight492.47 g/mol
Exact Mass492.18
IUPAC NameN-[2-(azetidin-1-yl)ethyl]-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NCCN2CCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23FN4O.C2HF3O2/c1-16-3-5-17(6-4-16)21-20(22(28)24-11-14-26-12-2-13-26)15-27(25-21)19-9-7-18(23)8-10-19;3-2(4,5)1(6)7/h3-10,15H,2,11-14H2,1H3,(H,24,28);(H,6,7)
InChIKeyLMXNCWDBPFQIQO-UHFFFAOYSA-N
XLogP4.06
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azetidin-1-yl)ethyl]-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(azetidin-1-yl)ethyl]-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 166180406) is N-[2-(azetidin-1-yl)ethyl]-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(azetidin-1-yl)ethyl]-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(azetidin-1-yl)ethyl]-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NCCN2CCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(azetidin-1-yl)ethyl]-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LMXNCWDBPFQIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O.C2HF3O2/c1-16-3-5-17(6-4-16)21-20(22(28)24-11-14-26-12-2-13-26)15-27(25-21)19-9-7-18(23)8-10-19;3-2(4,5)1(6)7/h3-10,15H,2,11-14H2,1H3,(H,24,28);(H,6,7).
What are the key properties of N-[2-(azetidin-1-yl)ethyl]-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-(azetidin-1-yl)ethyl]-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 492.47 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azetidin-1-yl)ethyl]-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166180406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).