4-[5-[3-bromo-5-(difluoromethoxy)phenyl]-3-methylpyrazol-1-yl]-2-chloropyridine

C16H11BrClF2N3O — CID 144572895

IUPAC4-[5-[3-bromo-5-(difluoromethoxy)phenyl]-3-methylpyrazol-1-yl]-2-chloropyridine
SMILESCc1cc(-c2cc(Br)cc(OC(F)F)c2)n(-c2ccnc(Cl)c2)n1
InChIInChI=1S/C16H11BrClF2N3O/c1-9-4-14(23(22-9)12-2-3-21-15(18)8-12)10-5-11(17)7-13(6-10)24-16(19)20/h2-8,16H,1H3
InChIKeyAVMNXFDKKYZPDG-UHFFFAOYSA-N
MW414.64 g/mol
LogP5.26
Rot. Bonds4

About 4-[5-[3-bromo-5-(difluoromethoxy)phenyl]-3-methylpyrazol-1-yl]-2-chloropyridine

4-[5-[3-bromo-5-(difluoromethoxy)phenyl]-3-methylpyrazol-1-yl]-2-chloropyridine (PubChem CID 144572895) has the molecular formula C16H11BrClF2N3O and a molecular weight of 414.64 g/mol. Its IUPAC name is 4-[5-[3-bromo-5-(difluoromethoxy)phenyl]-3-methylpyrazol-1-yl]-2-chloropyridine.

Molecular Properties

Compound Name4-[5-[3-bromo-5-(difluoromethoxy)phenyl]-3-methylpyrazol-1-yl]-2-chloropyridine
PubChem CID144572895
Molecular FormulaC16H11BrClF2N3O
Molecular Weight414.64 g/mol
Exact Mass412.97
IUPAC Name4-[5-[3-bromo-5-(difluoromethoxy)phenyl]-3-methylpyrazol-1-yl]-2-chloropyridine
SMILESCc1cc(-c2cc(Br)cc(OC(F)F)c2)n(-c2ccnc(Cl)c2)n1
InChIInChI=1S/C16H11BrClF2N3O/c1-9-4-14(23(22-9)12-2-3-21-15(18)8-12)10-5-11(17)7-13(6-10)24-16(19)20/h2-8,16H,1H3
InChIKeyAVMNXFDKKYZPDG-UHFFFAOYSA-N
XLogP5.26
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.64
LogP ≤ 55.26
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

carbon dioxide;2-chloro-4-[5-[3-chloro-5-(difluoromethoxy)phenyl]pyrazol-1-yl]pyridine
CID 157368984
3,5-bis[3-(difluoromethoxy)phenyl]-1-(3-methylphenyl)pyrazole
CID 19587059
4-(3-methyl-5-phenylpyrazol-1-yl)pyridine
CID 12069784
4-[5-[3-chloro-5-(difluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-1-carbaldehyde
CID 175302446
3-methyl-1,5-bis(4-methylphenyl)pyrazole
CID 59881727
3-bromo-7-[4-(difluoromethoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine
CID 4775806
1-(4-chlorophenyl)-3-methyl-5-phenylpyrazole
CID 4255927
3,5-bis[3-(difluoromethoxy)phenyl]-1-phenylpyrazole
CID 17025617
1-bromo-3-tert-butyl-5-(difluoromethoxy)benzene
CID 164739424
3-bromo-5-(difluoromethoxy)benzenethiol
CID 121227931
2-chloro-4-[3-methyl-5-(3-methylsulfonylpyrrol-1-yl)pyrazol-1-yl]pyridine
CID 141278749
4-chloro-3-(difluoromethoxy)-2-methylpyridine
CID 18629352

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-bromo-5-(difluoromethoxy)phenyl]-3-methylpyrazol-1-yl]-2-chloropyridine?
The IUPAC name of 4-[5-[3-bromo-5-(difluoromethoxy)phenyl]-3-methylpyrazol-1-yl]-2-chloropyridine (CID 144572895) is 4-[5-[3-bromo-5-(difluoromethoxy)phenyl]-3-methylpyrazol-1-yl]-2-chloropyridine.
What is the SMILES notation for 4-[5-[3-bromo-5-(difluoromethoxy)phenyl]-3-methylpyrazol-1-yl]-2-chloropyridine?
The canonical SMILES for 4-[5-[3-bromo-5-(difluoromethoxy)phenyl]-3-methylpyrazol-1-yl]-2-chloropyridine is Cc1cc(-c2cc(Br)cc(OC(F)F)c2)n(-c2ccnc(Cl)c2)n1.
What is the InChIKey of 4-[5-[3-bromo-5-(difluoromethoxy)phenyl]-3-methylpyrazol-1-yl]-2-chloropyridine?
The InChIKey is AVMNXFDKKYZPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClF2N3O/c1-9-4-14(23(22-9)12-2-3-21-15(18)8-12)10-5-11(17)7-13(6-10)24-16(19)20/h2-8,16H,1H3.
What are the key properties of 4-[5-[3-bromo-5-(difluoromethoxy)phenyl]-3-methylpyrazol-1-yl]-2-chloropyridine?
4-[5-[3-bromo-5-(difluoromethoxy)phenyl]-3-methylpyrazol-1-yl]-2-chloropyridine has a molecular weight of 414.64 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-bromo-5-(difluoromethoxy)phenyl]-3-methylpyrazol-1-yl]-2-chloropyridine is sourced from PubChem (CID 144572895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).