[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium

C23H28ClN4O2+ — CID 9436885

IUPAC[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)[NH+](C)Cc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C23H27ClN4O2/c1-15-20(16(2)28(26-15)19-9-7-6-8-10-19)14-27(4)17(3)23(29)25-21-13-18(24)11-12-22(21)30-5/h6-13,17H,14H2,1-5H3,(H,25,29)/p+1/t17-/m0/s1
InChIKeyUJTGRUFMMJOMOT-KRWDZBQOSA-O
MW427.96 g/mol
LogP3.19
Rot. Bonds7

About [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium

[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium (PubChem CID 9436885) has the molecular formula C23H28ClN4O2+ and a molecular weight of 427.96 g/mol. Its IUPAC name is [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium.

Molecular Properties

Compound Name[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium
PubChem CID9436885
Molecular FormulaC23H28ClN4O2+
Molecular Weight427.96 g/mol
Exact Mass427.19
IUPAC Name[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)[NH+](C)Cc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C23H27ClN4O2/c1-15-20(16(2)28(26-15)19-9-7-6-8-10-19)14-27(4)17(3)23(29)25-21-13-18(24)11-12-22(21)30-5/h6-13,17H,14H2,1-5H3,(H,25,29)/p+1/t17-/m0/s1
InChIKeyUJTGRUFMMJOMOT-KRWDZBQOSA-O
XLogP3.19
TPSA60.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium
CID 9261322
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(2,3-dichlorophenyl)methyl]-methylazanium
CID 2509122
(5-chloro-2-methoxyphenyl)methyl-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9136846
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
CID 8514580
1,3-benzothiazol-2-ylmethyl-[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 8802296
[(2S)-1-anilino-1-oxopropan-2-yl]-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium
CID 2658265
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 40987393
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41095529
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8882004
(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9436693
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235654
(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
CID 9436914

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium?
The IUPAC name of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium (CID 9436885) is [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium.
What is the SMILES notation for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium?
The canonical SMILES for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium is COc1ccc(Cl)cc1NC(=O)[C@H](C)[NH+](C)Cc1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium?
The InChIKey is UJTGRUFMMJOMOT-KRWDZBQOSA-O. The full InChI is InChI=1S/C23H27ClN4O2/c1-15-20(16(2)28(26-15)19-9-7-6-8-10-19)14-27(4)17(3)23(29)25-21-13-18(24)11-12-22(21)30-5/h6-13,17H,14H2,1-5H3,(H,25,29)/p+1/t17-/m0/s1.
What are the key properties of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium?
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium has a molecular weight of 427.96 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-methylazanium is sourced from PubChem (CID 9436885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).