6-chloro-8-[1-(2-methylpropyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole

C20H18ClF3N4 — CID 134483396

IUPAC6-chloro-8-[1-(2-methylpropyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole
SMILESCC(C)Cn1cc(-c2cc(Cl)cc3c4ccncc4n(CC(F)(F)F)c23)cn1
InChIInChI=1S/C20H18ClF3N4/c1-12(2)9-27-10-13(7-26-27)16-5-14(21)6-17-15-3-4-25-8-18(15)28(19(16)17)11-20(22,23)24/h3-8,10,12H,9,11H2,1-2H3
InChIKeyKGQQJLTXZPVJLF-UHFFFAOYSA-N
MW406.84 g/mol
LogP5.92
Rot. Bonds4

About 6-chloro-8-[1-(2-methylpropyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole

6-chloro-8-[1-(2-methylpropyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole (PubChem CID 134483396) has the molecular formula C20H18ClF3N4 and a molecular weight of 406.84 g/mol. Its IUPAC name is 6-chloro-8-[1-(2-methylpropyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-chloro-8-[1-(2-methylpropyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole
PubChem CID134483396
Molecular FormulaC20H18ClF3N4
Molecular Weight406.84 g/mol
Exact Mass406.12
IUPAC Name6-chloro-8-[1-(2-methylpropyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole
SMILESCC(C)Cn1cc(-c2cc(Cl)cc3c4ccncc4n(CC(F)(F)F)c23)cn1
InChIInChI=1S/C20H18ClF3N4/c1-12(2)9-27-10-13(7-26-27)16-5-14(21)6-17-15-3-4-25-8-18(15)28(19(16)17)11-20(22,23)24/h3-8,10,12H,9,11H2,1-2H3
InChIKeyKGQQJLTXZPVJLF-UHFFFAOYSA-N
XLogP5.92
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.84
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-chloro-8-[1-(2-methylpropyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[1-(2-methylpropyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole?
The IUPAC name of 6-chloro-8-[1-(2-methylpropyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole (CID 134483396) is 6-chloro-8-[1-(2-methylpropyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole.
What is the SMILES notation for 6-chloro-8-[1-(2-methylpropyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole?
The canonical SMILES for 6-chloro-8-[1-(2-methylpropyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole is CC(C)Cn1cc(-c2cc(Cl)cc3c4ccncc4n(CC(F)(F)F)c23)cn1.
What is the InChIKey of 6-chloro-8-[1-(2-methylpropyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole?
The InChIKey is KGQQJLTXZPVJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4/c1-12(2)9-27-10-13(7-26-27)16-5-14(21)6-17-15-3-4-25-8-18(15)28(19(16)17)11-20(22,23)24/h3-8,10,12H,9,11H2,1-2H3.
What are the key properties of 6-chloro-8-[1-(2-methylpropyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole?
6-chloro-8-[1-(2-methylpropyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole has a molecular weight of 406.84 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[1-(2-methylpropyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole is sourced from PubChem (CID 134483396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).