N'-(4-diazonio-1,3-dimethylpyrazol-5-yl)-N-(4-methoxy-2-nitrophenyl)carbamimidate

C13H13N7O4 — CID 78075612

IUPACN'-(4-diazonio-1,3-dimethylpyrazol-5-yl)-N-(4-methoxy-2-nitrophenyl)carbamimidate
SMILESCOc1ccc(NC([O-])=Nc2c([N+]#N)c(C)nn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N7O4/c1-7-11(17-14)12(19(2)18-7)16-13(21)15-9-5-4-8(24-3)6-10(9)20(22)23/h4-6H,1-3H3,(H-,15,16,18,21)
InChIKeyRUNORJHPCOYOBU-UHFFFAOYSA-N
MW331.29 g/mol
LogP1.59
Rot. Bonds4

About N'-(4-diazonio-1,3-dimethylpyrazol-5-yl)-N-(4-methoxy-2-nitrophenyl)carbamimidate

N'-(4-diazonio-1,3-dimethylpyrazol-5-yl)-N-(4-methoxy-2-nitrophenyl)carbamimidate (PubChem CID 78075612) has the molecular formula C13H13N7O4 and a molecular weight of 331.29 g/mol. Its IUPAC name is N'-(4-diazonio-1,3-dimethylpyrazol-5-yl)-N-(4-methoxy-2-nitrophenyl)carbamimidate.

Molecular Properties

Compound NameN'-(4-diazonio-1,3-dimethylpyrazol-5-yl)-N-(4-methoxy-2-nitrophenyl)carbamimidate
PubChem CID78075612
Molecular FormulaC13H13N7O4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC NameN'-(4-diazonio-1,3-dimethylpyrazol-5-yl)-N-(4-methoxy-2-nitrophenyl)carbamimidate
SMILESCOc1ccc(NC([O-])=Nc2c([N+]#N)c(C)nn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N7O4/c1-7-11(17-14)12(19(2)18-7)16-13(21)15-9-5-4-8(24-3)6-10(9)20(22)23/h4-6H,1-3H3,(H-,15,16,18,21)
InChIKeyRUNORJHPCOYOBU-UHFFFAOYSA-N
XLogP1.59
TPSA145.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(4-methoxy-2-nitrophenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19480358
N-(4-methoxy-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522119
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methoxy-2-nitrophenyl)-2-methylpropanamide
CID 19562125
N-(4-methoxy-2-nitrophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 19242142
3-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 19553863
N-(4-methoxy-2-nitrophenyl)-2-nitrosoacetamide
CID 90848222
2-hydroxyimino-N-(4-methoxy-2-nitrophenyl)acetamide
CID 23255692
2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 115569447
4-bromo-N-(4-methoxy-2-nitrophenyl)benzamide
CID 2828426
2-N,6-N-bis(4-methoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 3620305
4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82874278
N-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide
CID 2837465

Frequently Asked Questions

What is the IUPAC name of N'-(4-diazonio-1,3-dimethylpyrazol-5-yl)-N-(4-methoxy-2-nitrophenyl)carbamimidate?
The IUPAC name of N'-(4-diazonio-1,3-dimethylpyrazol-5-yl)-N-(4-methoxy-2-nitrophenyl)carbamimidate (CID 78075612) is N'-(4-diazonio-1,3-dimethylpyrazol-5-yl)-N-(4-methoxy-2-nitrophenyl)carbamimidate.
What is the SMILES notation for N'-(4-diazonio-1,3-dimethylpyrazol-5-yl)-N-(4-methoxy-2-nitrophenyl)carbamimidate?
The canonical SMILES for N'-(4-diazonio-1,3-dimethylpyrazol-5-yl)-N-(4-methoxy-2-nitrophenyl)carbamimidate is COc1ccc(NC([O-])=Nc2c([N+]#N)c(C)nn2C)c([N+](=O)[O-])c1.
What is the InChIKey of N'-(4-diazonio-1,3-dimethylpyrazol-5-yl)-N-(4-methoxy-2-nitrophenyl)carbamimidate?
The InChIKey is RUNORJHPCOYOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7O4/c1-7-11(17-14)12(19(2)18-7)16-13(21)15-9-5-4-8(24-3)6-10(9)20(22)23/h4-6H,1-3H3,(H-,15,16,18,21).
What are the key properties of N'-(4-diazonio-1,3-dimethylpyrazol-5-yl)-N-(4-methoxy-2-nitrophenyl)carbamimidate?
N'-(4-diazonio-1,3-dimethylpyrazol-5-yl)-N-(4-methoxy-2-nitrophenyl)carbamimidate has a molecular weight of 331.29 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-diazonio-1,3-dimethylpyrazol-5-yl)-N-(4-methoxy-2-nitrophenyl)carbamimidate is sourced from PubChem (CID 78075612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).