1-chloro-3-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]isoquinoline

C18H16ClF3N4 — CID 133450902

IUPAC1-chloro-3-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]isoquinoline
SMILESFC(F)(F)c1ccn(C2CCCN(c3cc4ccccc4c(Cl)n3)C2)n1
InChIInChI=1S/C18H16ClF3N4/c19-17-14-6-2-1-4-12(14)10-16(23-17)25-8-3-5-13(11-25)26-9-7-15(24-26)18(20,21)22/h1-2,4,6-7,9-10,13H,3,5,8,11H2
InChIKeyRUOMYHXNYQCZFD-UHFFFAOYSA-N
MW380.80 g/mol
LogP4.95
Rot. Bonds2

About 1-chloro-3-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]isoquinoline

1-chloro-3-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]isoquinoline (PubChem CID 133450902) has the molecular formula C18H16ClF3N4 and a molecular weight of 380.80 g/mol. Its IUPAC name is 1-chloro-3-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]isoquinoline.

Molecular Properties

Compound Name1-chloro-3-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]isoquinoline
PubChem CID133450902
Molecular FormulaC18H16ClF3N4
Molecular Weight380.80 g/mol
Exact Mass380.10
IUPAC Name1-chloro-3-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]isoquinoline
SMILESFC(F)(F)c1ccn(C2CCCN(c3cc4ccccc4c(Cl)n3)C2)n1
InChIInChI=1S/C18H16ClF3N4/c19-17-14-6-2-1-4-12(14)10-16(23-17)25-8-3-5-13(11-25)26-9-7-15(24-26)18(20,21)22/h1-2,4,6-7,9-10,13H,3,5,8,11H2
InChIKeyRUOMYHXNYQCZFD-UHFFFAOYSA-N
XLogP4.95
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.80
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Arylpyrazole, 28
CID 44143428
Arylpyrazole, 31
CID 44143431
Pyrazine-Pyridine Biheteroaryl 57
CID 5330391
4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylpyrido[3,4-d]pyridazin-1-amine
CID 156526894
Arylpyrazole, 21
CID 44143421
Arylpyrazole, 27
CID 44143427
Arylpyrazole, 29
CID 44143429
Arylpyrazole, 30
CID 44143430
N-(4-chlorophenyl)-N-methyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 6326413
2-{4-[(5-chloro-1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperazino}pyrimidine
CID 1484420
2-(4-Cyclopropyl-piperazin-1-yl)-6-pyrazol-1-yl-quinoline
CID 11303905
4-[6-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]pyridazin-3-yl]isoquinoline
CID 15953828

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]isoquinoline?
The IUPAC name of 1-chloro-3-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]isoquinoline (CID 133450902) is 1-chloro-3-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]isoquinoline.
What is the SMILES notation for 1-chloro-3-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]isoquinoline?
The canonical SMILES for 1-chloro-3-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]isoquinoline is FC(F)(F)c1ccn(C2CCCN(c3cc4ccccc4c(Cl)n3)C2)n1.
What is the InChIKey of 1-chloro-3-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]isoquinoline?
The InChIKey is RUOMYHXNYQCZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4/c19-17-14-6-2-1-4-12(14)10-16(23-17)25-8-3-5-13(11-25)26-9-7-15(24-26)18(20,21)22/h1-2,4,6-7,9-10,13H,3,5,8,11H2.
What are the key properties of 1-chloro-3-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]isoquinoline?
1-chloro-3-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]isoquinoline has a molecular weight of 380.80 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]isoquinoline is sourced from PubChem (CID 133450902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).