2-chloro-5-[[3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine

C22H18ClF4N3 — CID 123894650

IUPAC2-chloro-5-[[3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine
SMILESCc1cc(C(F)=Cc2ccc(C3(C(F)(F)F)CC3)cc2)nn1Cc1ccc(Cl)nc1
InChIInChI=1S/C22H18ClF4N3/c1-14-10-19(29-30(14)13-16-4-7-20(23)28-12-16)18(24)11-15-2-5-17(6-3-15)21(8-9-21)22(25,26)27/h2-7,10-12H,8-9,13H2,1H3
InChIKeyQAKJSAUNQOGECB-UHFFFAOYSA-N
MW435.85 g/mol
LogP6.35
Rot. Bonds5

About 2-chloro-5-[[3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine

2-chloro-5-[[3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine (PubChem CID 123894650) has the molecular formula C22H18ClF4N3 and a molecular weight of 435.85 g/mol. Its IUPAC name is 2-chloro-5-[[3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Name2-chloro-5-[[3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine
PubChem CID123894650
Molecular FormulaC22H18ClF4N3
Molecular Weight435.85 g/mol
Exact Mass435.11
IUPAC Name2-chloro-5-[[3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine
SMILESCc1cc(C(F)=Cc2ccc(C3(C(F)(F)F)CC3)cc2)nn1Cc1ccc(Cl)nc1
InChIInChI=1S/C22H18ClF4N3/c1-14-10-19(29-30(14)13-16-4-7-20(23)28-12-16)18(24)11-15-2-5-17(6-3-15)21(8-9-21)22(25,26)27/h2-7,10-12H,8-9,13H2,1H3
InChIKeyQAKJSAUNQOGECB-UHFFFAOYSA-N
XLogP6.35
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.85
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine?
The IUPAC name of 2-chloro-5-[[3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine (CID 123894650) is 2-chloro-5-[[3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine.
What is the SMILES notation for 2-chloro-5-[[3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine?
The canonical SMILES for 2-chloro-5-[[3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine is Cc1cc(C(F)=Cc2ccc(C3(C(F)(F)F)CC3)cc2)nn1Cc1ccc(Cl)nc1.
What is the InChIKey of 2-chloro-5-[[3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine?
The InChIKey is QAKJSAUNQOGECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF4N3/c1-14-10-19(29-30(14)13-16-4-7-20(23)28-12-16)18(24)11-15-2-5-17(6-3-15)21(8-9-21)22(25,26)27/h2-7,10-12H,8-9,13H2,1H3.
What are the key properties of 2-chloro-5-[[3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine?
2-chloro-5-[[3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine has a molecular weight of 435.85 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[3-[1-fluoro-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]pyridine is sourced from PubChem (CID 123894650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).