1-[amino-(4-methoxyanilino)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)guanidine

C20H23N7O2 — CID 3252183

IUPAC1-[amino-(4-methoxyanilino)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)guanidine
SMILESCOc1ccc(NC(N)=N/C(N)=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C20H23N7O2/c1-13-17(18(28)27(26(13)2)15-7-5-4-6-8-15)24-20(22)25-19(21)23-14-9-11-16(29-3)12-10-14/h4-12H,1-3H3,(H5,21,22,23,24,25)
InChIKeySABYEFFUGTUHNJ-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.87
Rot. Bonds4

About 1-[amino-(4-methoxyanilino)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)guanidine

1-[amino-(4-methoxyanilino)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)guanidine (PubChem CID 3252183) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-[amino-(4-methoxyanilino)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)guanidine.

Molecular Properties

Compound Name1-[amino-(4-methoxyanilino)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)guanidine
PubChem CID3252183
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name1-[amino-(4-methoxyanilino)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)guanidine
SMILESCOc1ccc(NC(N)=N/C(N)=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C20H23N7O2/c1-13-17(18(28)27(26(13)2)15-7-5-4-6-8-15)24-20(22)25-19(21)23-14-9-11-16(29-3)12-10-14/h4-12H,1-3H3,(H5,21,22,23,24,25)
InChIKeySABYEFFUGTUHNJ-UHFFFAOYSA-N
XLogP1.87
TPSA124.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-diphenylguanidine
CID 2140220
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methoxyphenyl)propanamide
CID 1497145
4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 768004
methyl 2-cyano-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-methylsulfanylpropanoate
CID 91526043
5-[N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 3733132
ethyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methoxyphenyl)methyl]amino]benzoate
CID 4968724
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methoxyphenoxy)butanamide
CID 124561342
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17268891
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34236833
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 95247392
4-[[5-(4-methoxyanilino)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 57391187
[4-[[amino-[(Z)-[amino(anilino)methylidene]amino]methylidene]amino]phenyl] acetate
CID 21492875

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(4-methoxyanilino)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)guanidine?
The IUPAC name of 1-[amino-(4-methoxyanilino)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)guanidine (CID 3252183) is 1-[amino-(4-methoxyanilino)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)guanidine.
What is the SMILES notation for 1-[amino-(4-methoxyanilino)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)guanidine?
The canonical SMILES for 1-[amino-(4-methoxyanilino)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)guanidine is COc1ccc(NC(N)=N/C(N)=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 1-[amino-(4-methoxyanilino)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)guanidine?
The InChIKey is SABYEFFUGTUHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-13-17(18(28)27(26(13)2)15-7-5-4-6-8-15)24-20(22)25-19(21)23-14-9-11-16(29-3)12-10-14/h4-12H,1-3H3,(H5,21,22,23,24,25).
What are the key properties of 1-[amino-(4-methoxyanilino)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)guanidine?
1-[amino-(4-methoxyanilino)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)guanidine has a molecular weight of 393.45 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(4-methoxyanilino)methylidene]-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)guanidine is sourced from PubChem (CID 3252183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).