2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine

C20H21BrN6O3 — CID 168592485

IUPAC2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
SMILESCOc1cc(C=NN=C(N)N)ccc1OCc1c(Br)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H21BrN6O3/c1-26-15(18(21)19(28)27(26)14-6-4-3-5-7-14)12-30-16-9-8-13(10-17(16)29-2)11-24-25-20(22)23/h3-11H,12H2,1-2H3,(H4,22,23,25)
InChIKeyZLQCYJFSIYGGLO-UHFFFAOYSA-N
MW473.33 g/mol
LogP2.13
Rot. Bonds7

About 2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine

2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine (PubChem CID 168592485) has the molecular formula C20H21BrN6O3 and a molecular weight of 473.33 g/mol. Its IUPAC name is 2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
PubChem CID168592485
Molecular FormulaC20H21BrN6O3
Molecular Weight473.33 g/mol
Exact Mass472.09
IUPAC Name2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
SMILESCOc1cc(C=NN=C(N)N)ccc1OCc1c(Br)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H21BrN6O3/c1-26-15(18(21)19(28)27(26)14-6-4-3-5-7-14)12-30-16-9-8-13(10-17(16)29-2)11-24-25-20(22)23/h3-11H,12H2,1-2H3,(H4,22,23,25)
InChIKeyZLQCYJFSIYGGLO-UHFFFAOYSA-N
XLogP2.13
TPSA122.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.33
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 168535385
2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylidene]indene-1,3-dione
CID 4174756
2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 168592369
2-amino-4-[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406606
2-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 110338402
2-[[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]guanidine
CID 168592710
2-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 110339029
2-[(3-ethoxy-4-methoxyphenyl)methylideneamino]guanidine
CID 2716681
2-[(E)-[4-[(4-fluoro-2,3,5,6-tetramethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 143142829
2-[(3-methoxy-4-pentoxyphenyl)methylideneamino]guanidine
CID 168590620
5-[[2-[1-(aminomethoxy)prop-1-en-2-yl]phenoxy]methyl]-4-bromo-1-methyl-2-phenylpyrazol-3-one
CID 57365426
2-[(E)-[3-[5-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]methylideneamino]guanidine
CID 21195025

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine?
The IUPAC name of 2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine (CID 168592485) is 2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine is COc1cc(C=NN=C(N)N)ccc1OCc1c(Br)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine?
The InChIKey is ZLQCYJFSIYGGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN6O3/c1-26-15(18(21)19(28)27(26)14-6-4-3-5-7-14)12-30-16-9-8-13(10-17(16)29-2)11-24-25-20(22)23/h3-11H,12H2,1-2H3,(H4,22,23,25).
What are the key properties of 2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine?
2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine has a molecular weight of 473.33 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-bromo-2-methyl-5-oxo-1-phenylpyrazol-3-yl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine is sourced from PubChem (CID 168592485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).