4-chloro-2-methyl-5-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]pyridazin-3-one

C13H10ClF3N4O — CID 110512440

IUPAC4-chloro-2-methyl-5-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]pyridazin-3-one
SMILESCn1ncc(N/N=C\c2ccc(C(F)(F)F)cc2)c(Cl)c1=O
InChIInChI=1S/C13H10ClF3N4O/c1-21-12(22)11(14)10(7-19-21)20-18-6-8-2-4-9(5-3-8)13(15,16)17/h2-7,20H,1H3/b18-6-
InChIKeyRKPNSEUVDXOOPR-FXBPXSCXSA-N
MW330.70 g/mol
LogP2.90
Rot. Bonds3

About 4-chloro-2-methyl-5-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]pyridazin-3-one

4-chloro-2-methyl-5-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]pyridazin-3-one (PubChem CID 110512440) has the molecular formula C13H10ClF3N4O and a molecular weight of 330.70 g/mol. Its IUPAC name is 4-chloro-2-methyl-5-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-methyl-5-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]pyridazin-3-one
PubChem CID110512440
Molecular FormulaC13H10ClF3N4O
Molecular Weight330.70 g/mol
Exact Mass330.05
IUPAC Name4-chloro-2-methyl-5-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]pyridazin-3-one
SMILESCn1ncc(N/N=C\c2ccc(C(F)(F)F)cc2)c(Cl)c1=O
InChIInChI=1S/C13H10ClF3N4O/c1-21-12(22)11(14)10(7-19-21)20-18-6-8-2-4-9(5-3-8)13(15,16)17/h2-7,20H,1H3/b18-6-
InChIKeyRKPNSEUVDXOOPR-FXBPXSCXSA-N
XLogP2.90
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.70
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-5-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-2-methyl-5-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]pyridazin-3-one (CID 110512440) is 4-chloro-2-methyl-5-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-methyl-5-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-methyl-5-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]pyridazin-3-one is Cn1ncc(N/N=C\c2ccc(C(F)(F)F)cc2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-2-methyl-5-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]pyridazin-3-one?
The InChIKey is RKPNSEUVDXOOPR-FXBPXSCXSA-N. The full InChI is InChI=1S/C13H10ClF3N4O/c1-21-12(22)11(14)10(7-19-21)20-18-6-8-2-4-9(5-3-8)13(15,16)17/h2-7,20H,1H3/b18-6-.
What are the key properties of 4-chloro-2-methyl-5-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]pyridazin-3-one?
4-chloro-2-methyl-5-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]pyridazin-3-one has a molecular weight of 330.70 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-5-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]pyridazin-3-one is sourced from PubChem (CID 110512440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).