1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-1-one

C21H24F3N3O — CID 24827139

IUPAC1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-1-one
SMILESCC(C(=O)N1CCCC1)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C21H24F3N3O/c1-14(20(28)26-12-4-5-13-26)15-8-10-16(11-9-15)27-18-7-3-2-6-17(18)19(25-27)21(22,23)24/h8-11,14H,2-7,12-13H2,1H3
InChIKeyWJAMRMUKYHIQHV-UHFFFAOYSA-N
MW391.44 g/mol
LogP4.50
Rot. Bonds3

About 1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-1-one

1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-1-one (PubChem CID 24827139) has the molecular formula C21H24F3N3O and a molecular weight of 391.44 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-1-one
PubChem CID24827139
Molecular FormulaC21H24F3N3O
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Name1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-1-one
SMILESCC(C(=O)N1CCCC1)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C21H24F3N3O/c1-14(20(28)26-12-4-5-13-26)15-8-10-16(11-9-15)27-18-7-3-2-6-17(18)19(25-27)21(22,23)24/h8-11,14H,2-7,12-13H2,1H3
InChIKeyWJAMRMUKYHIQHV-UHFFFAOYSA-N
XLogP4.50
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-1-one?
The IUPAC name of 1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-1-one (CID 24827139) is 1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-1-one?
The canonical SMILES for 1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-1-one is CC(C(=O)N1CCCC1)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of 1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-1-one?
The InChIKey is WJAMRMUKYHIQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O/c1-14(20(28)26-12-4-5-13-26)15-8-10-16(11-9-15)27-18-7-3-2-6-17(18)19(25-27)21(22,23)24/h8-11,14H,2-7,12-13H2,1H3.
What are the key properties of 1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-1-one?
1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-1-one has a molecular weight of 391.44 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]propan-1-one is sourced from PubChem (CID 24827139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).