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

C23H16ClF3N4 — CID 134483624

IUPAC8-(1-benzylpyrazol-4-yl)-6-chloro-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole
SMILESFC(F)(F)Cn1c2cnccc2c2cc(Cl)cc(-c3cnn(Cc4ccccc4)c3)c21
InChIInChI=1S/C23H16ClF3N4/c24-17-8-19(16-10-29-30(13-16)12-15-4-2-1-3-5-15)22-20(9-17)18-6-7-28-11-21(18)31(22)14-23(25,26)27/h1-11,13H,12,14H2
InChIKeySKKHDVVYZQOPAF-UHFFFAOYSA-N
MW440.86 g/mol
LogP6.32
Rot. Bonds4

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

8-(1-benzylpyrazol-4-yl)-6-chloro-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole (PubChem CID 134483624) has the molecular formula C23H16ClF3N4 and a molecular weight of 440.86 g/mol. Its IUPAC name is 8-(1-benzylpyrazol-4-yl)-6-chloro-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole.

Molecular Properties

Compound Name8-(1-benzylpyrazol-4-yl)-6-chloro-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole
PubChem CID134483624
Molecular FormulaC23H16ClF3N4
Molecular Weight440.86 g/mol
Exact Mass440.10
IUPAC Name8-(1-benzylpyrazol-4-yl)-6-chloro-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole
SMILESFC(F)(F)Cn1c2cnccc2c2cc(Cl)cc(-c3cnn(Cc4ccccc4)c3)c21
InChIInChI=1S/C23H16ClF3N4/c24-17-8-19(16-10-29-30(13-16)12-15-4-2-1-3-5-15)22-20(9-17)18-6-7-28-11-21(18)31(22)14-23(25,26)27/h1-11,13H,12,14H2
InChIKeySKKHDVVYZQOPAF-UHFFFAOYSA-N
XLogP6.32
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.86
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(1-benzylpyrazol-4-yl)-6-chloro-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole?
The IUPAC name of 8-(1-benzylpyrazol-4-yl)-6-chloro-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole (CID 134483624) is 8-(1-benzylpyrazol-4-yl)-6-chloro-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole.
What is the SMILES notation for 8-(1-benzylpyrazol-4-yl)-6-chloro-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole?
The canonical SMILES for 8-(1-benzylpyrazol-4-yl)-6-chloro-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole is FC(F)(F)Cn1c2cnccc2c2cc(Cl)cc(-c3cnn(Cc4ccccc4)c3)c21.
What is the InChIKey of 8-(1-benzylpyrazol-4-yl)-6-chloro-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole?
The InChIKey is SKKHDVVYZQOPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N4/c24-17-8-19(16-10-29-30(13-16)12-15-4-2-1-3-5-15)22-20(9-17)18-6-7-28-11-21(18)31(22)14-23(25,26)27/h1-11,13H,12,14H2.
What are the key properties of 8-(1-benzylpyrazol-4-yl)-6-chloro-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole?
8-(1-benzylpyrazol-4-yl)-6-chloro-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole has a molecular weight of 440.86 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-benzylpyrazol-4-yl)-6-chloro-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole is sourced from PubChem (CID 134483624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).