2-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,2,2-trifluoroacetic acid

C20H23F3N4O2 — CID 154924761

IUPAC2-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,2,2-trifluoroacetic acid
SMILESCCc1n[nH]c(CN2CCc3[nH]c4ccccc4c3C2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4.C2HF3O2/c1-3-15-12(2)18(21-20-15)11-22-9-8-17-14(10-22)13-6-4-5-7-16(13)19-17;3-2(4,5)1(6)7/h4-7,19H,3,8-11H2,1-2H3,(H,20,21);(H,6,7)
InChIKeySIFISPQFJVJZRN-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.95
Rot. Bonds3

About 2-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,2,2-trifluoroacetic acid

2-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,2,2-trifluoroacetic acid (PubChem CID 154924761) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,2,2-trifluoroacetic acid
PubChem CID154924761
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name2-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,2,2-trifluoroacetic acid
SMILESCCc1n[nH]c(CN2CCc3[nH]c4ccccc4c3C2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4.C2HF3O2/c1-3-15-12(2)18(21-20-15)11-22-9-8-17-14(10-22)13-6-4-5-7-16(13)19-17;3-2(4,5)1(6)7/h4-7,19H,3,8-11H2,1-2H3,(H,20,21);(H,6,7)
InChIKeySIFISPQFJVJZRN-UHFFFAOYSA-N
XLogP3.95
TPSA85.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.95
H-Bond Donors ≤ 53
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-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,2,2-trifluoroacetic acid (CID 154924761) is 2-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,2,2-trifluoroacetic acid is CCc1n[nH]c(CN2CCc3[nH]c4ccccc4c3C2)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,2,2-trifluoroacetic acid?
The InChIKey is SIFISPQFJVJZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4.C2HF3O2/c1-3-15-12(2)18(21-20-15)11-22-9-8-17-14(10-22)13-6-4-5-7-16(13)19-17;3-2(4,5)1(6)7/h4-7,19H,3,8-11H2,1-2H3,(H,20,21);(H,6,7).
What are the key properties of 2-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,2,2-trifluoroacetic acid?
2-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,2,2-trifluoroacetic acid has a molecular weight of 408.42 g/mol, XLogP of 3.95, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154924761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).