[4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate

C19H16ClN3O4S — CID 148789105

IUPAC[4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate
SMILESCc1ccncc1C(=O)Cc1cnc(-c2cc(OS(C)(=O)=O)ccc2Cl)cn1
InChIInChI=1S/C19H16ClN3O4S/c1-12-5-6-21-10-16(12)19(24)7-13-9-23-18(11-22-13)15-8-14(3-4-17(15)20)27-28(2,25)26/h3-6,8-11H,7H2,1-2H3
InChIKeyOLUNOWNMPSJLCV-UHFFFAOYSA-N
MW417.87 g/mol
LogP3.26
Rot. Bonds6

About [4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate

[4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate (PubChem CID 148789105) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is [4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate
PubChem CID148789105
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Name[4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate
SMILESCc1ccncc1C(=O)Cc1cnc(-c2cc(OS(C)(=O)=O)ccc2Cl)cn1
InChIInChI=1S/C19H16ClN3O4S/c1-12-5-6-21-10-16(12)19(24)7-13-9-23-18(11-22-13)15-8-14(3-4-17(15)20)27-28(2,25)26/h3-6,8-11H,7H2,1-2H3
InChIKeyOLUNOWNMPSJLCV-UHFFFAOYSA-N
XLogP3.26
TPSA99.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-[2-chloro-5-[(3-fluoro-2-pyridinyl)oxy]phenyl]pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone
CID 149184392
2-[5-(6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone
CID 149230585
2-[5-[2-chloro-5-(dimethylamino)phenyl]-2-pyridinyl]-1-(4-methyl-3-pyridinyl)ethanone
CID 147611553
2-[5-[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrazin-2-yl]-1-(4-methyl-3-pyridinyl)ethanone
CID 152785152
N-[5-(2-chloro-5-cyclopropyloxyphenyl)pyrazin-2-yl]-4-methylpyridine-3-carboxamide
CID 70978019
2-(2-chloro-4-methylphenyl)-1-(4-methyl-3-pyridinyl)ethanone
CID 106867165
2-[5-[2-chloro-5-(1,3-oxazol-5-yl)phenyl]pyrazin-2-yl]-1-(3-fluoro-4-pyridinyl)ethanone
CID 148984963
1-(5-fluoro-4-methyl-3-pyridinyl)-2-[5-[5-[(3-fluoro-2-pyridinyl)oxy]-2-methylphenyl]pyrazin-2-yl]ethanone
CID 146859557
N-[5-[2-chloro-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazin-2-yl]-4-methylpyridine-3-carboxamide
CID 71010141
2-(5-chloro-2-methoxyphenyl)-1-(4-methyl-3-pyridinyl)ethanone
CID 114877516
N-[5-(2-ethyl-5-methoxyphenyl)pyrazin-2-yl]-4-methylpyridine-3-carboxamide
CID 126722767
(3-carbamoyl-4-chlorophenyl) methanesulfonate
CID 57422903

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate?
The IUPAC name of [4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate (CID 148789105) is [4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate is Cc1ccncc1C(=O)Cc1cnc(-c2cc(OS(C)(=O)=O)ccc2Cl)cn1.
What is the InChIKey of [4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate?
The InChIKey is OLUNOWNMPSJLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c1-12-5-6-21-10-16(12)19(24)7-13-9-23-18(11-22-13)15-8-14(3-4-17(15)20)27-28(2,25)26/h3-6,8-11H,7H2,1-2H3.
What are the key properties of [4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate?
[4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate has a molecular weight of 417.87 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[5-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]pyrazin-2-yl]phenyl] methanesulfonate is sourced from PubChem (CID 148789105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).