phenyl 4-amino-N-cyano-5-phenyl-3,4-dihydropyrazole-2-carboximidate

C17H15N5O — CID 121397025

IUPACphenyl 4-amino-N-cyano-5-phenyl-3,4-dihydropyrazole-2-carboximidate
SMILESN#C/N=C(/Oc1ccccc1)N1CC(N)C(c2ccccc2)=N1
InChIInChI=1S/C17H15N5O/c18-12-20-17(23-14-9-5-2-6-10-14)22-11-15(19)16(21-22)13-7-3-1-4-8-13/h1-10,15H,11,19H2/b20-17+
InChIKeyIIOOPYTWPAJGII-LVZFUZTISA-N
MW305.34 g/mol
LogP1.95
Rot. Bonds2

About phenyl 4-amino-N-cyano-5-phenyl-3,4-dihydropyrazole-2-carboximidate

phenyl 4-amino-N-cyano-5-phenyl-3,4-dihydropyrazole-2-carboximidate (PubChem CID 121397025) has the molecular formula C17H15N5O and a molecular weight of 305.34 g/mol. Its IUPAC name is phenyl 4-amino-N-cyano-5-phenyl-3,4-dihydropyrazole-2-carboximidate.

Molecular Properties

Compound Namephenyl 4-amino-N-cyano-5-phenyl-3,4-dihydropyrazole-2-carboximidate
PubChem CID121397025
Molecular FormulaC17H15N5O
Molecular Weight305.34 g/mol
Exact Mass305.13
IUPAC Namephenyl 4-amino-N-cyano-5-phenyl-3,4-dihydropyrazole-2-carboximidate
SMILESN#C/N=C(/Oc1ccccc1)N1CC(N)C(c2ccccc2)=N1
InChIInChI=1S/C17H15N5O/c18-12-20-17(23-14-9-5-2-6-10-14)22-11-15(19)16(21-22)13-7-3-1-4-8-13/h1-10,15H,11,19H2/b20-17+
InChIKeyIIOOPYTWPAJGII-LVZFUZTISA-N
XLogP1.95
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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 4-amino-N-cyano-5-phenyl-3,4-dihydropyrazole-2-carboximidate?
The IUPAC name of phenyl 4-amino-N-cyano-5-phenyl-3,4-dihydropyrazole-2-carboximidate (CID 121397025) is phenyl 4-amino-N-cyano-5-phenyl-3,4-dihydropyrazole-2-carboximidate.
What is the SMILES notation for phenyl 4-amino-N-cyano-5-phenyl-3,4-dihydropyrazole-2-carboximidate?
The canonical SMILES for phenyl 4-amino-N-cyano-5-phenyl-3,4-dihydropyrazole-2-carboximidate is N#C/N=C(/Oc1ccccc1)N1CC(N)C(c2ccccc2)=N1.
What is the InChIKey of phenyl 4-amino-N-cyano-5-phenyl-3,4-dihydropyrazole-2-carboximidate?
The InChIKey is IIOOPYTWPAJGII-LVZFUZTISA-N. The full InChI is InChI=1S/C17H15N5O/c18-12-20-17(23-14-9-5-2-6-10-14)22-11-15(19)16(21-22)13-7-3-1-4-8-13/h1-10,15H,11,19H2/b20-17+.
What are the key properties of phenyl 4-amino-N-cyano-5-phenyl-3,4-dihydropyrazole-2-carboximidate?
phenyl 4-amino-N-cyano-5-phenyl-3,4-dihydropyrazole-2-carboximidate has a molecular weight of 305.34 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-amino-N-cyano-5-phenyl-3,4-dihydropyrazole-2-carboximidate is sourced from PubChem (CID 121397025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).