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

C23H19F3N4O — CID 36804451

IUPAC[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCc1c(C(=O)N2CCc3[nH]c4ccccc4c3C2)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H19F3N4O/c1-14-18(12-27-30(14)16-6-4-5-15(11-16)23(24,25)26)22(31)29-10-9-21-19(13-29)17-7-2-3-8-20(17)28-21/h2-8,11-12,28H,9-10,13H2,1H3
InChIKeyYWWIYFIXOHYIBK-UHFFFAOYSA-N
MW424.43 g/mol
LogP4.88
Rot. Bonds2

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

[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 36804451) has the molecular formula C23H19F3N4O and a molecular weight of 424.43 g/mol. Its IUPAC name is [5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

Compound Name[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
PubChem CID36804451
Molecular FormulaC23H19F3N4O
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Name[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESCc1c(C(=O)N2CCc3[nH]c4ccccc4c3C2)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H19F3N4O/c1-14-18(12-27-30(14)16-6-4-5-15(11-16)23(24,25)26)22(31)29-10-9-21-19(13-29)17-7-2-3-8-20(17)28-21/h2-8,11-12,28H,9-10,13H2,1H3
InChIKeyYWWIYFIXOHYIBK-UHFFFAOYSA-N
XLogP4.88
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.88
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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Related Compounds

azocan-1-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 30766832
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[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38169573
3-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 52553517
[4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 112810065
(4-benzyl-1,4-diazepan-1-yl)-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 30767567
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 55656252
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 43051808
[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 96528466
ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54513433
[1-[(2S)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 124614260
(2R)-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 119244624

Frequently Asked Questions

What is the IUPAC name of [5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The IUPAC name of [5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 36804451) is [5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.
What is the SMILES notation for [5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The canonical SMILES for [5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is Cc1c(C(=O)N2CCc3[nH]c4ccccc4c3C2)cnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of [5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The InChIKey is YWWIYFIXOHYIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O/c1-14-18(12-27-30(14)16-6-4-5-15(11-16)23(24,25)26)22(31)29-10-9-21-19(13-29)17-7-2-3-8-20(17)28-21/h2-8,11-12,28H,9-10,13H2,1H3.
What are the key properties of [5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 424.43 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 36804451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).