3-(2-chloro-4-methoxyanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one

C20H18ClN7O2 — CID 177060723

IUPAC3-(2-chloro-4-methoxyanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
SMILESCOc1ccc(Nc2nccn(-c3ccc(CCc4nn[nH]n4)cc3)c2=O)c(Cl)c1
InChIInChI=1S/C20H18ClN7O2/c1-30-15-7-8-17(16(21)12-15)23-19-20(29)28(11-10-22-19)14-5-2-13(3-6-14)4-9-18-24-26-27-25-18/h2-3,5-8,10-12H,4,9H2,1H3,(H,22,23)(H,24,25,26,27)
InChIKeyANTORARSGGAFOU-UHFFFAOYSA-N
MW423.86 g/mol
LogP2.94
Rot. Bonds7

About 3-(2-chloro-4-methoxyanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one

3-(2-chloro-4-methoxyanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one (PubChem CID 177060723) has the molecular formula C20H18ClN7O2 and a molecular weight of 423.86 g/mol. Its IUPAC name is 3-(2-chloro-4-methoxyanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one.

Molecular Properties

Compound Name3-(2-chloro-4-methoxyanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
PubChem CID177060723
Molecular FormulaC20H18ClN7O2
Molecular Weight423.86 g/mol
Exact Mass423.12
IUPAC Name3-(2-chloro-4-methoxyanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
SMILESCOc1ccc(Nc2nccn(-c3ccc(CCc4nn[nH]n4)cc3)c2=O)c(Cl)c1
InChIInChI=1S/C20H18ClN7O2/c1-30-15-7-8-17(16(21)12-15)23-19-20(29)28(11-10-22-19)14-5-2-13(3-6-14)4-9-18-24-26-27-25-18/h2-3,5-8,10-12H,4,9H2,1H3,(H,22,23)(H,24,25,26,27)
InChIKeyANTORARSGGAFOU-UHFFFAOYSA-N
XLogP2.94
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2-chloro-4-cyclopentyloxyanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
CID 177060611
3-(2-ethoxyanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
CID 177060777
3-(2-fluoro-5-hydroxyanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
CID 177060397
3-[5-methyl-2-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
CID 177060751
3-(4-cyclopropyl-2-fluoroanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
CID 177060542
3-[3-fluoro-4-(2,2,2-trifluoroethoxy)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one
CID 177060610
3-[2-fluoro-4-(trifluoromethyl)anilino]-1-[4-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]pyrazin-2-one
CID 177060378
3-[4-[3-[2-chloro-4-(trifluoromethoxy)anilino]-2-oxopyrazin-1-yl]phenyl]propanoic acid
CID 177060684
3-[(3,4-dimethoxyphenyl)methylamino]-1-(4-methoxyphenyl)pyrazin-2-one
CID 18591886
3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-methoxyphenyl)pyrazin-2-one
CID 46337486
3-[(2-chlorophenyl)methylamino]-1-(4-methoxyphenyl)pyrazin-2-one
CID 20941631
1-(3-chloro-4-fluorophenyl)-3-[(3-methoxyphenyl)methylamino]pyrazin-2-one
CID 46337513

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methoxyanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one?
The IUPAC name of 3-(2-chloro-4-methoxyanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one (CID 177060723) is 3-(2-chloro-4-methoxyanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one.
What is the SMILES notation for 3-(2-chloro-4-methoxyanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one?
The canonical SMILES for 3-(2-chloro-4-methoxyanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one is COc1ccc(Nc2nccn(-c3ccc(CCc4nn[nH]n4)cc3)c2=O)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-methoxyanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one?
The InChIKey is ANTORARSGGAFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN7O2/c1-30-15-7-8-17(16(21)12-15)23-19-20(29)28(11-10-22-19)14-5-2-13(3-6-14)4-9-18-24-26-27-25-18/h2-3,5-8,10-12H,4,9H2,1H3,(H,22,23)(H,24,25,26,27).
What are the key properties of 3-(2-chloro-4-methoxyanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one?
3-(2-chloro-4-methoxyanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one has a molecular weight of 423.86 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methoxyanilino)-1-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]pyrazin-2-one is sourced from PubChem (CID 177060723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).