phenyl N-cyano-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidate

C12H11N5O — CID 59689620

IUPACphenyl N-cyano-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidate
SMILESCc1cc(/N=C(\NC#N)Oc2ccccc2)n[nH]1
InChIInChI=1S/C12H11N5O/c1-9-7-11(17-16-9)15-12(14-8-13)18-10-5-3-2-4-6-10/h2-7H,1H3,(H2,14,15,16,17)
InChIKeyIJXMGTXRVZPZIU-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.86
Rot. Bonds2

About phenyl N-cyano-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidate

phenyl N-cyano-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidate (PubChem CID 59689620) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is phenyl N-cyano-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidate.

Molecular Properties

Compound Namephenyl N-cyano-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidate
PubChem CID59689620
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC Namephenyl N-cyano-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidate
SMILESCc1cc(/N=C(\NC#N)Oc2ccccc2)n[nH]1
InChIInChI=1S/C12H11N5O/c1-9-7-11(17-16-9)15-12(14-8-13)18-10-5-3-2-4-6-10/h2-7H,1H3,(H2,14,15,16,17)
InChIKeyIJXMGTXRVZPZIU-UHFFFAOYSA-N
XLogP1.86
TPSA86.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl N-cyano-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidate?
The IUPAC name of phenyl N-cyano-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidate (CID 59689620) is phenyl N-cyano-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidate.
What is the SMILES notation for phenyl N-cyano-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidate?
The canonical SMILES for phenyl N-cyano-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidate is Cc1cc(/N=C(\NC#N)Oc2ccccc2)n[nH]1.
What is the InChIKey of phenyl N-cyano-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidate?
The InChIKey is IJXMGTXRVZPZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O/c1-9-7-11(17-16-9)15-12(14-8-13)18-10-5-3-2-4-6-10/h2-7H,1H3,(H2,14,15,16,17).
What are the key properties of phenyl N-cyano-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidate?
phenyl N-cyano-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidate has a molecular weight of 241.25 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-cyano-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidate is sourced from PubChem (CID 59689620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).