methyl 2-(bromomethyl)-5-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]benzoate

C18H15BrClN3O2 — CID 142510619

IUPACmethyl 2-(bromomethyl)-5-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]benzoate
SMILESCOC(=O)c1cc(-c2nc(Cl)ccc2-c2cnn(C)c2)ccc1CBr
InChIInChI=1S/C18H15BrClN3O2/c1-23-10-13(9-21-23)14-5-6-16(20)22-17(14)11-3-4-12(8-19)15(7-11)18(24)25-2/h3-7,9-10H,8H2,1-2H3
InChIKeyJUGOYAGPBIZBPA-UHFFFAOYSA-N
MW420.69 g/mol
LogP4.48
Rot. Bonds4

About methyl 2-(bromomethyl)-5-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]benzoate

methyl 2-(bromomethyl)-5-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]benzoate (PubChem CID 142510619) has the molecular formula C18H15BrClN3O2 and a molecular weight of 420.69 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-5-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-5-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]benzoate
PubChem CID142510619
Molecular FormulaC18H15BrClN3O2
Molecular Weight420.69 g/mol
Exact Mass419.00
IUPAC Namemethyl 2-(bromomethyl)-5-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]benzoate
SMILESCOC(=O)c1cc(-c2nc(Cl)ccc2-c2cnn(C)c2)ccc1CBr
InChIInChI=1S/C18H15BrClN3O2/c1-23-10-13(9-21-23)14-5-6-16(20)22-17(14)11-3-4-12(8-19)15(7-11)18(24)25-2/h3-7,9-10H,8H2,1-2H3
InChIKeyJUGOYAGPBIZBPA-UHFFFAOYSA-N
XLogP4.48
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.69
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]-2,3-dihydroisoindol-1-one
CID 142510634
methyl 2-chloro-4-iodobenzoate;methyl 2-chloro-4-(1-methylpyrazol-4-yl)benzoate
CID 158275466
methyl 4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-methylbenzoate
CID 118045392
methyl 3-amino-6-chloro-5-(1-methylpyrazol-4-yl)pyrazine-2-carboxylate
CID 155209346
ethane;methyl 2,5-bis(bromomethyl)benzoate
CID 144791085
methyl 2-(bromomethyl)-5-hydroxybenzoate
CID 70312474
tert-butyl N-[[(4R)-4-[4-(1-methylpyrazol-4-yl)phenyl]-2,5-dioxo-1-(2-trimethylsilylethoxymethyl)imidazolidin-4-yl]methyl]carbamate;methyl 2-(bromomethyl)-5-methylbenzoate
CID 91094433
methyl 4-amino-3-chloro-6-(1-methylpyrazol-4-yl)pyridine-2-carboxylate
CID 22677253
3-fluoro-4-(1-methylpyrazol-4-yl)benzoic acid;methyl 3-fluoro-4-(1-methylpyrazol-4-yl)benzoate
CID 162091971
methyl 6-chloro-3-(3,4-dichlorophenyl)pyridine-2-carboxylate
CID 133088044
methyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate
CID 134648669
methyl 6-(bromomethyl)-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate
CID 130075354

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-5-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]benzoate?
The IUPAC name of methyl 2-(bromomethyl)-5-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]benzoate (CID 142510619) is methyl 2-(bromomethyl)-5-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 2-(bromomethyl)-5-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]benzoate?
The canonical SMILES for methyl 2-(bromomethyl)-5-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]benzoate is COC(=O)c1cc(-c2nc(Cl)ccc2-c2cnn(C)c2)ccc1CBr.
What is the InChIKey of methyl 2-(bromomethyl)-5-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]benzoate?
The InChIKey is JUGOYAGPBIZBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClN3O2/c1-23-10-13(9-21-23)14-5-6-16(20)22-17(14)11-3-4-12(8-19)15(7-11)18(24)25-2/h3-7,9-10H,8H2,1-2H3.
What are the key properties of methyl 2-(bromomethyl)-5-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]benzoate?
methyl 2-(bromomethyl)-5-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]benzoate has a molecular weight of 420.69 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-5-[6-chloro-3-(1-methylpyrazol-4-yl)-2-pyridinyl]benzoate is sourced from PubChem (CID 142510619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).