(3S)-5-oxo-N-[1-phenyl-5-[3-(4,4,4-trifluorobutoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide

C24H23F3N4O3 — CID 89476576

IUPAC(3S)-5-oxo-N-[1-phenyl-5-[3-(4,4,4-trifluorobutoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide
SMILESO=C1C[C@H](C(=O)Nc2cc(-c3cccc(OCCCC(F)(F)F)c3)n(-c3ccccc3)n2)CN1
InChIInChI=1S/C24H23F3N4O3/c25-24(26,27)10-5-11-34-19-9-4-6-16(12-19)20-14-21(29-23(33)17-13-22(32)28-15-17)30-31(20)18-7-2-1-3-8-18/h1-4,6-9,12,14,17H,5,10-11,13,15H2,(H,28,32)(H,29,30,33)/t17-/m0/s1
InChIKeyMBAUIHJKPCDGDQ-KRWDZBQOSA-N
MW472.47 g/mol
LogP4.34
Rot. Bonds8

About (3S)-5-oxo-N-[1-phenyl-5-[3-(4,4,4-trifluorobutoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide

(3S)-5-oxo-N-[1-phenyl-5-[3-(4,4,4-trifluorobutoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide (PubChem CID 89476576) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is (3S)-5-oxo-N-[1-phenyl-5-[3-(4,4,4-trifluorobutoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-5-oxo-N-[1-phenyl-5-[3-(4,4,4-trifluorobutoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide
PubChem CID89476576
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Name(3S)-5-oxo-N-[1-phenyl-5-[3-(4,4,4-trifluorobutoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide
SMILESO=C1C[C@H](C(=O)Nc2cc(-c3cccc(OCCCC(F)(F)F)c3)n(-c3ccccc3)n2)CN1
InChIInChI=1S/C24H23F3N4O3/c25-24(26,27)10-5-11-34-19-9-4-6-16(12-19)20-14-21(29-23(33)17-13-22(32)28-15-17)30-31(20)18-7-2-1-3-8-18/h1-4,6-9,12,14,17H,5,10-11,13,15H2,(H,28,32)(H,29,30,33)/t17-/m0/s1
InChIKeyMBAUIHJKPCDGDQ-KRWDZBQOSA-N
XLogP4.34
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-N-[1-phenyl-5-[3-(4,4,4-trifluorobutoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-5-oxo-N-[1-phenyl-5-[3-(4,4,4-trifluorobutoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide (CID 89476576) is (3S)-5-oxo-N-[1-phenyl-5-[3-(4,4,4-trifluorobutoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-5-oxo-N-[1-phenyl-5-[3-(4,4,4-trifluorobutoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-5-oxo-N-[1-phenyl-5-[3-(4,4,4-trifluorobutoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide is O=C1C[C@H](C(=O)Nc2cc(-c3cccc(OCCCC(F)(F)F)c3)n(-c3ccccc3)n2)CN1.
What is the InChIKey of (3S)-5-oxo-N-[1-phenyl-5-[3-(4,4,4-trifluorobutoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide?
The InChIKey is MBAUIHJKPCDGDQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c25-24(26,27)10-5-11-34-19-9-4-6-16(12-19)20-14-21(29-23(33)17-13-22(32)28-15-17)30-31(20)18-7-2-1-3-8-18/h1-4,6-9,12,14,17H,5,10-11,13,15H2,(H,28,32)(H,29,30,33)/t17-/m0/s1.
What are the key properties of (3S)-5-oxo-N-[1-phenyl-5-[3-(4,4,4-trifluorobutoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide?
(3S)-5-oxo-N-[1-phenyl-5-[3-(4,4,4-trifluorobutoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide has a molecular weight of 472.47 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-oxo-N-[1-phenyl-5-[3-(4,4,4-trifluorobutoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 89476576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).