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

C16H19N7O4 — CID 78073670

IUPACN-(4-butoxy-2-nitrophenyl)-N'-(4-diazonio-1,3-dimethylpyrazol-5-yl)carbamimidate
SMILESCCCCOc1ccc(NC([O-])=Nc2c([N+]#N)c(C)nn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N7O4/c1-4-5-8-27-11-6-7-12(13(9-11)23(25)26)18-16(24)19-15-14(20-17)10(2)21-22(15)3/h6-7,9H,4-5,8H2,1-3H3,(H-,18,19,21,24)
InChIKeyUYLSCSTVNDLVFL-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.76
Rot. Bonds7

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

N-(4-butoxy-2-nitrophenyl)-N'-(4-diazonio-1,3-dimethylpyrazol-5-yl)carbamimidate (PubChem CID 78073670) has the molecular formula C16H19N7O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is N-(4-butoxy-2-nitrophenyl)-N'-(4-diazonio-1,3-dimethylpyrazol-5-yl)carbamimidate.

Molecular Properties

Compound NameN-(4-butoxy-2-nitrophenyl)-N'-(4-diazonio-1,3-dimethylpyrazol-5-yl)carbamimidate
PubChem CID78073670
Molecular FormulaC16H19N7O4
Molecular Weight373.37 g/mol
Exact Mass373.15
IUPAC NameN-(4-butoxy-2-nitrophenyl)-N'-(4-diazonio-1,3-dimethylpyrazol-5-yl)carbamimidate
SMILESCCCCOc1ccc(NC([O-])=Nc2c([N+]#N)c(C)nn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N7O4/c1-4-5-8-27-11-6-7-12(13(9-11)23(25)26)18-16(24)19-15-14(20-17)10(2)21-22(15)3/h6-7,9H,4-5,8H2,1-3H3,(H-,18,19,21,24)
InChIKeyUYLSCSTVNDLVFL-UHFFFAOYSA-N
XLogP2.76
TPSA145.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-butoxy-2-nitrophenyl)-N'-(4-diazonio-1,3-dimethylpyrazol-5-yl)carbamimidate?
The IUPAC name of N-(4-butoxy-2-nitrophenyl)-N'-(4-diazonio-1,3-dimethylpyrazol-5-yl)carbamimidate (CID 78073670) is N-(4-butoxy-2-nitrophenyl)-N'-(4-diazonio-1,3-dimethylpyrazol-5-yl)carbamimidate.
What is the SMILES notation for N-(4-butoxy-2-nitrophenyl)-N'-(4-diazonio-1,3-dimethylpyrazol-5-yl)carbamimidate?
The canonical SMILES for N-(4-butoxy-2-nitrophenyl)-N'-(4-diazonio-1,3-dimethylpyrazol-5-yl)carbamimidate is CCCCOc1ccc(NC([O-])=Nc2c([N+]#N)c(C)nn2C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-butoxy-2-nitrophenyl)-N'-(4-diazonio-1,3-dimethylpyrazol-5-yl)carbamimidate?
The InChIKey is UYLSCSTVNDLVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O4/c1-4-5-8-27-11-6-7-12(13(9-11)23(25)26)18-16(24)19-15-14(20-17)10(2)21-22(15)3/h6-7,9H,4-5,8H2,1-3H3,(H-,18,19,21,24).
What are the key properties of N-(4-butoxy-2-nitrophenyl)-N'-(4-diazonio-1,3-dimethylpyrazol-5-yl)carbamimidate?
N-(4-butoxy-2-nitrophenyl)-N'-(4-diazonio-1,3-dimethylpyrazol-5-yl)carbamimidate has a molecular weight of 373.37 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxy-2-nitrophenyl)-N'-(4-diazonio-1,3-dimethylpyrazol-5-yl)carbamimidate is sourced from PubChem (CID 78073670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).