6-chloro-2-cyclopropyl-7-fluoro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole

C16H12ClF4N3 — CID 118104193

IUPAC6-chloro-2-cyclopropyl-7-fluoro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole
SMILESFc1c(Cl)ccc2cc(C3CC3)n(-c3cnn(CC(F)(F)F)c3)c12
InChIInChI=1S/C16H12ClF4N3/c17-12-4-3-10-5-13(9-1-2-9)24(15(10)14(12)18)11-6-22-23(7-11)8-16(19,20)21/h3-7,9H,1-2,8H2
InChIKeyFZWURCFDRIYZDP-UHFFFAOYSA-N
MW357.74 g/mol
LogP5.06
Rot. Bonds3

About 6-chloro-2-cyclopropyl-7-fluoro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole

6-chloro-2-cyclopropyl-7-fluoro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole (PubChem CID 118104193) has the molecular formula C16H12ClF4N3 and a molecular weight of 357.74 g/mol. Its IUPAC name is 6-chloro-2-cyclopropyl-7-fluoro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole.

Molecular Properties

Compound Name6-chloro-2-cyclopropyl-7-fluoro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole
PubChem CID118104193
Molecular FormulaC16H12ClF4N3
Molecular Weight357.74 g/mol
Exact Mass357.07
IUPAC Name6-chloro-2-cyclopropyl-7-fluoro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole
SMILESFc1c(Cl)ccc2cc(C3CC3)n(-c3cnn(CC(F)(F)F)c3)c12
InChIInChI=1S/C16H12ClF4N3/c17-12-4-3-10-5-13(9-1-2-9)24(15(10)14(12)18)11-6-22-23(7-11)8-16(19,20)21/h3-7,9H,1-2,8H2
InChIKeyFZWURCFDRIYZDP-UHFFFAOYSA-N
XLogP5.06
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.74
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-cyclopropyl-7-fluoro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole?
The IUPAC name of 6-chloro-2-cyclopropyl-7-fluoro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole (CID 118104193) is 6-chloro-2-cyclopropyl-7-fluoro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole.
What is the SMILES notation for 6-chloro-2-cyclopropyl-7-fluoro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole?
The canonical SMILES for 6-chloro-2-cyclopropyl-7-fluoro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole is Fc1c(Cl)ccc2cc(C3CC3)n(-c3cnn(CC(F)(F)F)c3)c12.
What is the InChIKey of 6-chloro-2-cyclopropyl-7-fluoro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole?
The InChIKey is FZWURCFDRIYZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF4N3/c17-12-4-3-10-5-13(9-1-2-9)24(15(10)14(12)18)11-6-22-23(7-11)8-16(19,20)21/h3-7,9H,1-2,8H2.
What are the key properties of 6-chloro-2-cyclopropyl-7-fluoro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole?
6-chloro-2-cyclopropyl-7-fluoro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole has a molecular weight of 357.74 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-cyclopropyl-7-fluoro-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]indole is sourced from PubChem (CID 118104193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).