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

C20H16ClF3N4 — CID 134483637

IUPAC6-chloro-8-[1-(cyclopropylmethyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole
SMILESFC(F)(F)Cn1c2cnccc2c2cc(Cl)cc(-c3cnn(CC4CC4)c3)c21
InChIInChI=1S/C20H16ClF3N4/c21-14-5-16(13-7-26-27(10-13)9-12-1-2-12)19-17(6-14)15-3-4-25-8-18(15)28(19)11-20(22,23)24/h3-8,10,12H,1-2,9,11H2
InChIKeyZBYHPXCLTNGENB-UHFFFAOYSA-N
MW404.82 g/mol
LogP5.68
Rot. Bonds4

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

6-chloro-8-[1-(cyclopropylmethyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole (PubChem CID 134483637) has the molecular formula C20H16ClF3N4 and a molecular weight of 404.82 g/mol. Its IUPAC name is 6-chloro-8-[1-(cyclopropylmethyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-chloro-8-[1-(cyclopropylmethyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole
PubChem CID134483637
Molecular FormulaC20H16ClF3N4
Molecular Weight404.82 g/mol
Exact Mass404.10
IUPAC Name6-chloro-8-[1-(cyclopropylmethyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole
SMILESFC(F)(F)Cn1c2cnccc2c2cc(Cl)cc(-c3cnn(CC4CC4)c3)c21
InChIInChI=1S/C20H16ClF3N4/c21-14-5-16(13-7-26-27(10-13)9-12-1-2-12)19-17(6-14)15-3-4-25-8-18(15)28(19)11-20(22,23)24/h3-8,10,12H,1-2,9,11H2
InChIKeyZBYHPXCLTNGENB-UHFFFAOYSA-N
XLogP5.68
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.82
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

5-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[(1R)-2-[1-(difluoromethyl)pyrazol-3-yl]-1-[4-(3-methyltriazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidopyridin-1-ium
CID 167421589
3-[[5-Chloro-1-(4,4,4-trifluorobutyl)indol-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
CID 156017198
US10100045, Example 31
CID 134449986
US10100045, Example 28
CID 134450009
US10100045, Example 16
CID 134450053
US10100045, Example 24
CID 134450187
US10100045, Example 20
CID 134450391
US10087185, Example 118
CID 134452620
US10087185, Example 73
CID 134458011
6-chloro-N-[4-[4-(pyrazol-1-ylmethyl)triazol-1-yl]butyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine
CID 162658362
6-(3,5-Dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
CID 90426828
1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
CID 118059767

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[1-(cyclopropylmethyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole?
The IUPAC name of 6-chloro-8-[1-(cyclopropylmethyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole (CID 134483637) is 6-chloro-8-[1-(cyclopropylmethyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole.
What is the SMILES notation for 6-chloro-8-[1-(cyclopropylmethyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole?
The canonical SMILES for 6-chloro-8-[1-(cyclopropylmethyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole is FC(F)(F)Cn1c2cnccc2c2cc(Cl)cc(-c3cnn(CC4CC4)c3)c21.
What is the InChIKey of 6-chloro-8-[1-(cyclopropylmethyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole?
The InChIKey is ZBYHPXCLTNGENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4/c21-14-5-16(13-7-26-27(10-13)9-12-1-2-12)19-17(6-14)15-3-4-25-8-18(15)28(19)11-20(22,23)24/h3-8,10,12H,1-2,9,11H2.
What are the key properties of 6-chloro-8-[1-(cyclopropylmethyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole?
6-chloro-8-[1-(cyclopropylmethyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole has a molecular weight of 404.82 g/mol, XLogP of 5.68, 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-(cyclopropylmethyl)pyrazol-4-yl]-9-(2,2,2-trifluoroethyl)pyrido[3,4-b]indole is sourced from PubChem (CID 134483637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).