1-(2-chloro-4-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole

C18H19ClF3N3 — CID 168514539

IUPAC1-(2-chloro-4-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
SMILESFC(F)(F)c1nn(-c2ccc(N3CCCC3)cc2Cl)c2c1CCCC2
InChIInChI=1S/C18H19ClF3N3/c19-14-11-12(24-9-3-4-10-24)7-8-16(14)25-15-6-2-1-5-13(15)17(23-25)18(20,21)22/h7-8,11H,1-6,9-10H2
InChIKeyMJMIEKBREZUAPJ-UHFFFAOYSA-N
MW369.82 g/mol
LogP5.02
Rot. Bonds2

About 1-(2-chloro-4-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole

1-(2-chloro-4-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole (PubChem CID 168514539) has the molecular formula C18H19ClF3N3 and a molecular weight of 369.82 g/mol. Its IUPAC name is 1-(2-chloro-4-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name1-(2-chloro-4-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
PubChem CID168514539
Molecular FormulaC18H19ClF3N3
Molecular Weight369.82 g/mol
Exact Mass369.12
IUPAC Name1-(2-chloro-4-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
SMILESFC(F)(F)c1nn(-c2ccc(N3CCCC3)cc2Cl)c2c1CCCC2
InChIInChI=1S/C18H19ClF3N3/c19-14-11-12(24-9-3-4-10-24)7-8-16(14)25-15-6-2-1-5-13(15)17(23-25)18(20,21)22/h7-8,11H,1-6,9-10H2
InChIKeyMJMIEKBREZUAPJ-UHFFFAOYSA-N
XLogP5.02
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.82
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline
CID 19626969
1-(4-azido-2-chlorophenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
CID 169325956
[2-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 25015616
2-chloro-N'-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]ethanimidamide
CID 169368197
3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]propane-1,2-diol
CID 168595352
3-chloro-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]aniline
CID 19624456
5-[[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539573
[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methanol
CID 24825810
5-(trifluoromethyl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]aniline
CID 19627043
3-[3-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345395
N-(3,4-dichlorophenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4861014
2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzonitrile
CID 69172515

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?
The IUPAC name of 1-(2-chloro-4-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole (CID 168514539) is 1-(2-chloro-4-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 1-(2-chloro-4-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 1-(2-chloro-4-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole is FC(F)(F)c1nn(-c2ccc(N3CCCC3)cc2Cl)c2c1CCCC2.
What is the InChIKey of 1-(2-chloro-4-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?
The InChIKey is MJMIEKBREZUAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N3/c19-14-11-12(24-9-3-4-10-24)7-8-16(14)25-15-6-2-1-5-13(15)17(23-25)18(20,21)22/h7-8,11H,1-6,9-10H2.
What are the key properties of 1-(2-chloro-4-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?
1-(2-chloro-4-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole has a molecular weight of 369.82 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-pyrrolidin-1-ylphenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 168514539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).