(2,5-dimethylpyrazol-3-yl)-[1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

C24H21F3N4O — CID 45186622

IUPAC(2,5-dimethylpyrazol-3-yl)-[1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCc1cc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2cccc(C(F)(F)F)c2)n(C)n1
InChIInChI=1S/C24H21F3N4O/c1-14-12-20(30(2)29-14)23(32)31-11-10-18-17-8-3-4-9-19(17)28-21(18)22(31)15-6-5-7-16(13-15)24(25,26)27/h3-9,12-13,22,28H,10-11H2,1-2H3
InChIKeyIKFZEFBRBXVGBB-UHFFFAOYSA-N
MW438.45 g/mol
LogP5.02
Rot. Bonds2

About (2,5-dimethylpyrazol-3-yl)-[1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

(2,5-dimethylpyrazol-3-yl)-[1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 45186622) has the molecular formula C24H21F3N4O and a molecular weight of 438.45 g/mol. Its IUPAC name is (2,5-dimethylpyrazol-3-yl)-[1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylpyrazol-3-yl)-[1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
PubChem CID45186622
Molecular FormulaC24H21F3N4O
Molecular Weight438.45 g/mol
Exact Mass438.17
IUPAC Name(2,5-dimethylpyrazol-3-yl)-[1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCc1cc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2cccc(C(F)(F)F)c2)n(C)n1
InChIInChI=1S/C24H21F3N4O/c1-14-12-20(30(2)29-14)23(32)31-11-10-18-17-8-3-4-9-19(17)28-21(18)22(31)15-6-5-7-16(13-15)24(25,26)27/h3-9,12-13,22,28H,10-11H2,1-2H3
InChIKeyIKFZEFBRBXVGBB-UHFFFAOYSA-N
XLogP5.02
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.45
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylpyrazol-3-yl)-[1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (2,5-dimethylpyrazol-3-yl)-[1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 45186622) is (2,5-dimethylpyrazol-3-yl)-[1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for (2,5-dimethylpyrazol-3-yl)-[1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (2,5-dimethylpyrazol-3-yl)-[1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is Cc1cc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2cccc(C(F)(F)F)c2)n(C)n1.
What is the InChIKey of (2,5-dimethylpyrazol-3-yl)-[1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is IKFZEFBRBXVGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O/c1-14-12-20(30(2)29-14)23(32)31-11-10-18-17-8-3-4-9-19(17)28-21(18)22(31)15-6-5-7-16(13-15)24(25,26)27/h3-9,12-13,22,28H,10-11H2,1-2H3.
What are the key properties of (2,5-dimethylpyrazol-3-yl)-[1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
(2,5-dimethylpyrazol-3-yl)-[1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 438.45 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylpyrazol-3-yl)-[1-[3-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 45186622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).