[2-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone

C19H19ClF3N3O — CID 25015616

IUPAC[2-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1Cl)N1CCCC1
InChIInChI=1S/C19H19ClF3N3O/c20-15-11-12(7-8-13(15)18(27)25-9-3-4-10-25)26-16-6-2-1-5-14(16)17(24-26)19(21,22)23/h7-8,11H,1-6,9-10H2
InChIKeyUISNVVWRFJVDQK-UHFFFAOYSA-N
MW397.83 g/mol
LogP4.66
Rot. Bonds2

About [2-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone

[2-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 25015616) has the molecular formula C19H19ClF3N3O and a molecular weight of 397.83 g/mol. Its IUPAC name is [2-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID25015616
Molecular FormulaC19H19ClF3N3O
Molecular Weight397.83 g/mol
Exact Mass397.12
IUPAC Name[2-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1Cl)N1CCCC1
InChIInChI=1S/C19H19ClF3N3O/c20-15-11-12(7-8-13(15)18(27)25-9-3-4-10-25)26-16-6-2-1-5-14(16)17(24-26)19(21,22)23/h7-8,11H,1-6,9-10H2
InChIKeyUISNVVWRFJVDQK-UHFFFAOYSA-N
XLogP4.66
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.83
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone (CID 25015616) is [2-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1Cl)N1CCCC1.
What is the InChIKey of [2-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is UISNVVWRFJVDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O/c20-15-11-12(7-8-13(15)18(27)25-9-3-4-10-25)26-16-6-2-1-5-14(16)17(24-26)19(21,22)23/h7-8,11H,1-6,9-10H2.
What are the key properties of [2-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone?
[2-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 397.83 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 25015616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).