1-cyano-2-methyl-3-[4-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]guanidine

C14H16N6O — CID 6604007

IUPAC1-cyano-2-methyl-3-[4-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]guanidine
SMILESC/N=C(\NC#N)Nc1ccc(C2=NNC(=O)C[C@@H]2C)cc1
InChIInChI=1S/C14H16N6O/c1-9-7-12(21)19-20-13(9)10-3-5-11(6-4-10)18-14(16-2)17-8-15/h3-6,9H,7H2,1-2H3,(H,19,21)(H2,16,17,18)/t9-/m0/s1
InChIKeyNUHPODZZKHQQET-VIFPVBQESA-N
MW284.32 g/mol
LogP1.02
Rot. Bonds2

About 1-cyano-2-methyl-3-[4-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]guanidine

1-cyano-2-methyl-3-[4-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]guanidine (PubChem CID 6604007) has the molecular formula C14H16N6O and a molecular weight of 284.32 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[4-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[4-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]guanidine
PubChem CID6604007
Molecular FormulaC14H16N6O
Molecular Weight284.32 g/mol
Exact Mass284.14
IUPAC Name1-cyano-2-methyl-3-[4-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]guanidine
SMILESC/N=C(\NC#N)Nc1ccc(C2=NNC(=O)C[C@@H]2C)cc1
InChIInChI=1S/C14H16N6O/c1-9-7-12(21)19-20-13(9)10-3-5-11(6-4-10)18-14(16-2)17-8-15/h3-6,9H,7H2,1-2H3,(H,19,21)(H2,16,17,18)/t9-/m0/s1
InChIKeyNUHPODZZKHQQET-VIFPVBQESA-N
XLogP1.02
TPSA101.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.02
H-Bond Donors ≤ 53
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 1-cyano-2-methyl-3-[4-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[4-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]guanidine (CID 6604007) is 1-cyano-2-methyl-3-[4-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[4-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[4-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]guanidine is C/N=C(\NC#N)Nc1ccc(C2=NNC(=O)C[C@@H]2C)cc1.
What is the InChIKey of 1-cyano-2-methyl-3-[4-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]guanidine?
The InChIKey is NUHPODZZKHQQET-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16N6O/c1-9-7-12(21)19-20-13(9)10-3-5-11(6-4-10)18-14(16-2)17-8-15/h3-6,9H,7H2,1-2H3,(H,19,21)(H2,16,17,18)/t9-/m0/s1.
What are the key properties of 1-cyano-2-methyl-3-[4-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]guanidine?
1-cyano-2-methyl-3-[4-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]guanidine has a molecular weight of 284.32 g/mol, XLogP of 1.02, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[4-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]guanidine is sourced from PubChem (CID 6604007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).