1-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-nitroguanidine

C12H11ClN6O3 — CID 136882528

IUPAC1-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-nitroguanidine
SMILES[H]/N=C(/N=Cc1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)N[N+](=O)[O-]
InChIInChI=1S/C12H11ClN6O3/c1-7-10(6-15-12(14)17-19(21)22)11(20)18(16-7)9-4-2-8(13)3-5-9/h2-6,16H,1H3,(H2,14,17)
InChIKeyVKUYLHYGAHLOLE-UHFFFAOYSA-N
MW322.71 g/mol
LogP1.26
Rot. Bonds3

About 1-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-nitroguanidine

1-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-nitroguanidine (PubChem CID 136882528) has the molecular formula C12H11ClN6O3 and a molecular weight of 322.71 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-nitroguanidine.

Molecular Properties

Compound Name1-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-nitroguanidine
PubChem CID136882528
Molecular FormulaC12H11ClN6O3
Molecular Weight322.71 g/mol
Exact Mass322.06
IUPAC Name1-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-nitroguanidine
SMILES[H]/N=C(/N=Cc1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)N[N+](=O)[O-]
InChIInChI=1S/C12H11ClN6O3/c1-7-10(6-15-12(14)17-19(21)22)11(20)18(16-7)9-4-2-8(13)3-5-9/h2-6,16H,1H3,(H2,14,17)
InChIKeyVKUYLHYGAHLOLE-UHFFFAOYSA-N
XLogP1.26
TPSA129.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.71
LogP ≤ 51.26
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-nitroguanidine?
The IUPAC name of 1-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-nitroguanidine (CID 136882528) is 1-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-nitroguanidine.
What is the SMILES notation for 1-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-nitroguanidine?
The canonical SMILES for 1-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-nitroguanidine is [H]/N=C(/N=Cc1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)N[N+](=O)[O-].
What is the InChIKey of 1-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-nitroguanidine?
The InChIKey is VKUYLHYGAHLOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN6O3/c1-7-10(6-15-12(14)17-19(21)22)11(20)18(16-7)9-4-2-8(13)3-5-9/h2-6,16H,1H3,(H2,14,17).
What are the key properties of 1-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-nitroguanidine?
1-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-nitroguanidine has a molecular weight of 322.71 g/mol, XLogP of 1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-nitroguanidine is sourced from PubChem (CID 136882528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).