4-(bromomethyl)-6-chloro-3-[2-(difluoromethoxy)ethoxy]-1-tritylpyrazolo[4,3-c]pyridine

C29H23BrClF2N3O2 — CID 118371766

IUPAC4-(bromomethyl)-6-chloro-3-[2-(difluoromethoxy)ethoxy]-1-tritylpyrazolo[4,3-c]pyridine
SMILESFC(F)OCCOc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(Cl)nc(CBr)c12
InChIInChI=1S/C29H23BrClF2N3O2/c30-19-23-26-24(18-25(31)34-23)36(35-27(26)37-16-17-38-28(32)33)29(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,18,28H,16-17,19H2
InChIKeyLGWNSWMHXPMUTB-UHFFFAOYSA-N
MW598.88 g/mol
LogP7.44
Rot. Bonds10

About 4-(bromomethyl)-6-chloro-3-[2-(difluoromethoxy)ethoxy]-1-tritylpyrazolo[4,3-c]pyridine

4-(bromomethyl)-6-chloro-3-[2-(difluoromethoxy)ethoxy]-1-tritylpyrazolo[4,3-c]pyridine (PubChem CID 118371766) has the molecular formula C29H23BrClF2N3O2 and a molecular weight of 598.88 g/mol. Its IUPAC name is 4-(bromomethyl)-6-chloro-3-[2-(difluoromethoxy)ethoxy]-1-tritylpyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name4-(bromomethyl)-6-chloro-3-[2-(difluoromethoxy)ethoxy]-1-tritylpyrazolo[4,3-c]pyridine
PubChem CID118371766
Molecular FormulaC29H23BrClF2N3O2
Molecular Weight598.88 g/mol
Exact Mass597.06
IUPAC Name4-(bromomethyl)-6-chloro-3-[2-(difluoromethoxy)ethoxy]-1-tritylpyrazolo[4,3-c]pyridine
SMILESFC(F)OCCOc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(Cl)nc(CBr)c12
InChIInChI=1S/C29H23BrClF2N3O2/c30-19-23-26-24(18-25(31)34-23)36(35-27(26)37-16-17-38-28(32)33)29(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,18,28H,16-17,19H2
InChIKeyLGWNSWMHXPMUTB-UHFFFAOYSA-N
XLogP7.44
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.88
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-(2-methoxyethoxy)-1-tritylpyrazolo[4,3-c]pyridine
CID 118272494
6-chloro-3-methoxy-4-(2-methylpyrimidin-4-yl)-1-tritylpyrazolo[4,3-c]pyridine
CID 118272556
6-chloro-3-iodo-4-methyl-1-tritylpyrazolo[4,3-c]pyridine
CID 161431757
tert-butyl-(6-chloro-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-4-yl)carbamic acid
CID 118365008
6-chloro-3-methoxy-4-(1-methylpyrazol-3-yl)-1-tritylpyrazolo[4,3-c]pyridine
CID 118272363
3-(difluoromethoxy)-1-tritylpyrazolo[4,3-b]pyridine
CID 175870619
3-(6-chloro-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-4-yl)-1,3,4-oxadiazol-2-one
CID 118272454
6-chloro-N-methyl-1-tritylpyrazolo[4,3-c]pyridin-3-amine
CID 118272406
6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine
CID 161440732
3-bromo-5-chloro-1-tritylpyrazole
CID 135206927
benzyl-[4-(hydroxymethyl)-3-methoxy-1-tritylpyrazolo[4,3-c]pyridin-6-yl]carbamic acid
CID 118365106
6-chloro-3-(trifluoromethylsulfanyl)-1-tritylpyrazolo[4,3-c]pyridine
CID 118271805

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-6-chloro-3-[2-(difluoromethoxy)ethoxy]-1-tritylpyrazolo[4,3-c]pyridine?
The IUPAC name of 4-(bromomethyl)-6-chloro-3-[2-(difluoromethoxy)ethoxy]-1-tritylpyrazolo[4,3-c]pyridine (CID 118371766) is 4-(bromomethyl)-6-chloro-3-[2-(difluoromethoxy)ethoxy]-1-tritylpyrazolo[4,3-c]pyridine.
What is the SMILES notation for 4-(bromomethyl)-6-chloro-3-[2-(difluoromethoxy)ethoxy]-1-tritylpyrazolo[4,3-c]pyridine?
The canonical SMILES for 4-(bromomethyl)-6-chloro-3-[2-(difluoromethoxy)ethoxy]-1-tritylpyrazolo[4,3-c]pyridine is FC(F)OCCOc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc(Cl)nc(CBr)c12.
What is the InChIKey of 4-(bromomethyl)-6-chloro-3-[2-(difluoromethoxy)ethoxy]-1-tritylpyrazolo[4,3-c]pyridine?
The InChIKey is LGWNSWMHXPMUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrClF2N3O2/c30-19-23-26-24(18-25(31)34-23)36(35-27(26)37-16-17-38-28(32)33)29(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,18,28H,16-17,19H2.
What are the key properties of 4-(bromomethyl)-6-chloro-3-[2-(difluoromethoxy)ethoxy]-1-tritylpyrazolo[4,3-c]pyridine?
4-(bromomethyl)-6-chloro-3-[2-(difluoromethoxy)ethoxy]-1-tritylpyrazolo[4,3-c]pyridine has a molecular weight of 598.88 g/mol, XLogP of 7.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-6-chloro-3-[2-(difluoromethoxy)ethoxy]-1-tritylpyrazolo[4,3-c]pyridine is sourced from PubChem (CID 118371766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).