4-[chloro-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol

C22H19ClF6N6O — CID 163604574

IUPAC4-[chloro-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol
SMILESFC(F)(F)Cn1ccc(C(Cl)c2ccncc2)n1.OC(c1ccncc1)c1ccn(CC(F)(F)F)n1
InChIInChI=1S/C11H9ClF3N3.C11H10F3N3O/c12-10(8-1-4-16-5-2-8)9-3-6-18(17-9)7-11(13,14)15;12-11(13,14)7-17-6-3-9(16-17)10(18)8-1-4-15-5-2-8/h1-6,10H,7H2;1-6,10,18H,7H2
InChIKeyHAQGYAMNEDQABE-UHFFFAOYSA-N
MW532.88 g/mol
LogP5.09
Rot. Bonds6

About 4-[chloro-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol

4-[chloro-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol (PubChem CID 163604574) has the molecular formula C22H19ClF6N6O and a molecular weight of 532.88 g/mol. Its IUPAC name is 4-[chloro-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol.

Molecular Properties

Compound Name4-[chloro-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol
PubChem CID163604574
Molecular FormulaC22H19ClF6N6O
Molecular Weight532.88 g/mol
Exact Mass532.12
IUPAC Name4-[chloro-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol
SMILESFC(F)(F)Cn1ccc(C(Cl)c2ccncc2)n1.OC(c1ccncc1)c1ccn(CC(F)(F)F)n1
InChIInChI=1S/C11H9ClF3N3.C11H10F3N3O/c12-10(8-1-4-16-5-2-8)9-3-6-18(17-9)7-11(13,14)15;12-11(13,14)7-17-6-3-9(16-17)10(18)8-1-4-15-5-2-8/h1-6,10H,7H2;1-6,10,18H,7H2
InChIKeyHAQGYAMNEDQABE-UHFFFAOYSA-N
XLogP5.09
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.88
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidyl}(2-pyridyl)methanol
CID 53193338
6-[[3-Fluoro-5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-7-ol
CID 126658955
Tert-butyl-dimethyl-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]silane;methanol;[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride
CID 157172191
3-(Chloromethyl)-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine;thionyl dichloride;[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride
CID 158538884
3-(Chloromethyl)-2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyridine;thionyl dichloride;[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride
CID 160216388
3-(Chloromethyl)-2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyridine;deuterioethane;thionyl dichloride;[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride
CID 160826437
Tert-butyl-dimethyl-[[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methoxy]silane;methanol;[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride
CID 161316675
Tert-butyl-dimethyl-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methoxy]silane;methane;methanol;[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride
CID 162061825
3-(Chloromethyl)-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyridine;deuterioethane;thionyl dichloride;[2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-pyridinyl]methanol;hydrochloride
CID 162111538
(3-Methyl-4-pyridinyl)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol
CID 163474994
Pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol
CID 163515042
[5-Methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-pyridin-4-ylmethanol
CID 163550661

Frequently Asked Questions

What is the IUPAC name of 4-[chloro-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol?
The IUPAC name of 4-[chloro-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol (CID 163604574) is 4-[chloro-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol.
What is the SMILES notation for 4-[chloro-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol?
The canonical SMILES for 4-[chloro-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol is FC(F)(F)Cn1ccc(C(Cl)c2ccncc2)n1.OC(c1ccncc1)c1ccn(CC(F)(F)F)n1.
What is the InChIKey of 4-[chloro-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol?
The InChIKey is HAQGYAMNEDQABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3.C11H10F3N3O/c12-10(8-1-4-16-5-2-8)9-3-6-18(17-9)7-11(13,14)15;12-11(13,14)7-17-6-3-9(16-17)10(18)8-1-4-15-5-2-8/h1-6,10H,7H2;1-6,10,18H,7H2.
What are the key properties of 4-[chloro-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol?
4-[chloro-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol has a molecular weight of 532.88 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]pyridine;pyridin-4-yl-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanol is sourced from PubChem (CID 163604574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).