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

C19H16ClF3N4 — CID 134483378

IUPAC6-chloro-8-(1-propan-2-ylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole
SMILESCC(C)n1cc(-c2cc(Cl)cc3c4ccncc4n(CC(F)(F)F)c23)cn1
InChIInChI=1S/C19H16ClF3N4/c1-11(2)27-9-12(7-25-27)15-5-13(20)6-16-14-3-4-24-8-17(14)26(18(15)16)10-19(21,22)23/h3-9,11H,10H2,1-2H3
InChIKeyNERJYNAJSPFCGA-UHFFFAOYSA-N
MW392.81 g/mol
LogP5.85
Rot. Bonds3

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

6-chloro-8-(1-propan-2-ylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole (PubChem CID 134483378) has the molecular formula C19H16ClF3N4 and a molecular weight of 392.81 g/mol. Its IUPAC name is 6-chloro-8-(1-propan-2-ylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-chloro-8-(1-propan-2-ylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole
PubChem CID134483378
Molecular FormulaC19H16ClF3N4
Molecular Weight392.81 g/mol
Exact Mass392.10
IUPAC Name6-chloro-8-(1-propan-2-ylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole
SMILESCC(C)n1cc(-c2cc(Cl)cc3c4ccncc4n(CC(F)(F)F)c23)cn1
InChIInChI=1S/C19H16ClF3N4/c1-11(2)27-9-12(7-25-27)15-5-13(20)6-16-14-3-4-24-8-17(14)26(18(15)16)10-19(21,22)23/h3-9,11H,10H2,1-2H3
InChIKeyNERJYNAJSPFCGA-UHFFFAOYSA-N
XLogP5.85
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.81
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-(1-propan-2-ylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole?
The IUPAC name of 6-chloro-8-(1-propan-2-ylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole (CID 134483378) is 6-chloro-8-(1-propan-2-ylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole.
What is the SMILES notation for 6-chloro-8-(1-propan-2-ylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole?
The canonical SMILES for 6-chloro-8-(1-propan-2-ylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole is CC(C)n1cc(-c2cc(Cl)cc3c4ccncc4n(CC(F)(F)F)c23)cn1.
What is the InChIKey of 6-chloro-8-(1-propan-2-ylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole?
The InChIKey is NERJYNAJSPFCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4/c1-11(2)27-9-12(7-25-27)15-5-13(20)6-16-14-3-4-24-8-17(14)26(18(15)16)10-19(21,22)23/h3-9,11H,10H2,1-2H3.
What are the key properties of 6-chloro-8-(1-propan-2-ylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole?
6-chloro-8-(1-propan-2-ylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole has a molecular weight of 392.81 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-(1-propan-2-ylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole is sourced from PubChem (CID 134483378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).