4-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one

C20H16ClFN6O2 — CID 72708457

IUPAC4-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(=O)c1nnn(Cc2ccc(Cl)nc2)c1C
InChIInChI=1S/C20H16ClFN6O2/c1-11-17(20(30)28(25-11)15-6-4-14(22)5-7-15)19(29)18-12(2)27(26-24-18)10-13-3-8-16(21)23-9-13/h3-9,25H,10H2,1-2H3
InChIKeyPIXOENOQATYOEK-UHFFFAOYSA-N
MW426.84 g/mol
LogP2.84
Rot. Bonds5

About 4-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one

4-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 72708457) has the molecular formula C20H16ClFN6O2 and a molecular weight of 426.84 g/mol. Its IUPAC name is 4-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
PubChem CID72708457
Molecular FormulaC20H16ClFN6O2
Molecular Weight426.84 g/mol
Exact Mass426.10
IUPAC Name4-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(=O)c1nnn(Cc2ccc(Cl)nc2)c1C
InChIInChI=1S/C20H16ClFN6O2/c1-11-17(20(30)28(25-11)15-6-4-14(22)5-7-15)19(29)18-12(2)27(26-24-18)10-13-3-8-16(21)23-9-13/h3-9,25H,10H2,1-2H3
InChIKeyPIXOENOQATYOEK-UHFFFAOYSA-N
XLogP2.84
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.84
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one (CID 72708457) is 4-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(=O)c1nnn(Cc2ccc(Cl)nc2)c1C.
What is the InChIKey of 4-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is PIXOENOQATYOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN6O2/c1-11-17(20(30)28(25-11)15-6-4-14(22)5-7-15)19(29)18-12(2)27(26-24-18)10-13-3-8-16(21)23-9-13/h3-9,25H,10H2,1-2H3.
What are the key properties of 4-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one?
4-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 426.84 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyltriazole-4-carbonyl]-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 72708457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).