2-[4-(bromomethyl)-5-methylpyrazol-1-yl]-3-chloro-5-(trifluoromethyl)pyridine

C11H8BrClF3N3 — CID 66438811

IUPAC2-[4-(bromomethyl)-5-methylpyrazol-1-yl]-3-chloro-5-(trifluoromethyl)pyridine
SMILESCc1c(CBr)cnn1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H8BrClF3N3/c1-6-7(3-12)4-18-19(6)10-9(13)2-8(5-17-10)11(14,15)16/h2,4-5H,3H2,1H3
InChIKeyYNHOPSWNWDYVKS-UHFFFAOYSA-N
MW354.56 g/mol
LogP4.14
Rot. Bonds2

About 2-[4-(bromomethyl)-5-methylpyrazol-1-yl]-3-chloro-5-(trifluoromethyl)pyridine

2-[4-(bromomethyl)-5-methylpyrazol-1-yl]-3-chloro-5-(trifluoromethyl)pyridine (PubChem CID 66438811) has the molecular formula C11H8BrClF3N3 and a molecular weight of 354.56 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-5-methylpyrazol-1-yl]-3-chloro-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[4-(bromomethyl)-5-methylpyrazol-1-yl]-3-chloro-5-(trifluoromethyl)pyridine
PubChem CID66438811
Molecular FormulaC11H8BrClF3N3
Molecular Weight354.56 g/mol
Exact Mass352.95
IUPAC Name2-[4-(bromomethyl)-5-methylpyrazol-1-yl]-3-chloro-5-(trifluoromethyl)pyridine
SMILESCc1c(CBr)cnn1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H8BrClF3N3/c1-6-7(3-12)4-18-19(6)10-9(13)2-8(5-17-10)11(14,15)16/h2,4-5H,3H2,1H3
InChIKeyYNHOPSWNWDYVKS-UHFFFAOYSA-N
XLogP4.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-5-methylpyrazol-1-yl]-3-chloro-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[4-(bromomethyl)-5-methylpyrazol-1-yl]-3-chloro-5-(trifluoromethyl)pyridine (CID 66438811) is 2-[4-(bromomethyl)-5-methylpyrazol-1-yl]-3-chloro-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[4-(bromomethyl)-5-methylpyrazol-1-yl]-3-chloro-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[4-(bromomethyl)-5-methylpyrazol-1-yl]-3-chloro-5-(trifluoromethyl)pyridine is Cc1c(CBr)cnn1-c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[4-(bromomethyl)-5-methylpyrazol-1-yl]-3-chloro-5-(trifluoromethyl)pyridine?
The InChIKey is YNHOPSWNWDYVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClF3N3/c1-6-7(3-12)4-18-19(6)10-9(13)2-8(5-17-10)11(14,15)16/h2,4-5H,3H2,1H3.
What are the key properties of 2-[4-(bromomethyl)-5-methylpyrazol-1-yl]-3-chloro-5-(trifluoromethyl)pyridine?
2-[4-(bromomethyl)-5-methylpyrazol-1-yl]-3-chloro-5-(trifluoromethyl)pyridine has a molecular weight of 354.56 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-5-methylpyrazol-1-yl]-3-chloro-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 66438811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).