2-[(2Z)-2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

C17H14ClF3N6O — CID 135736309

About 2-[(2Z)-2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

2-[(2Z)-2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135736309) has the molecular formula C17H14ClF3N6O and a molecular weight of 410.79 g/mol. Its IUPAC name is 2-[(2Z)-2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
• PubChem CID: 135736309
• Molecular Formula: C17H14ClF3N6O
• Molecular Weight: 410.79 g/mol
• Exact Mass: 410.09
• IUPAC Name: 2-[(2Z)-2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
• SMILES: Cc1cc(=O)[nH]c(N/N=C\c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2Cl)n1
• InChI: InChI=1S/C17H14ClF3N6O/c1-9-6-14(28)24-16(23-9)25-22-8-13-10(2)26-27(15(13)18)12-5-3-4-11(7-12)17(19,20)21/h3-8H,1-2H3,(H2,23,24,25,28)/b22-8-
• InChIKey: AWBXGLMKBFPMID-UYOCIXKTSA-N
• XLogP: 3.69
• TPSA: 87.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.79
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?

The IUPAC name of 2-[(2Z)-2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (CID 135736309) is 2-[(2Z)-2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.

What is the SMILES notation for 2-[(2Z)-2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?

The canonical SMILES for 2-[(2Z)-2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(N/N=C\c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2Cl)n1.

What is the InChIKey of 2-[(2Z)-2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?

The InChIKey is AWBXGLMKBFPMID-UYOCIXKTSA-N. The full InChI is InChI=1S/C17H14ClF3N6O/c1-9-6-14(28)24-16(23-9)25-22-8-13-10(2)26-27(15(13)18)12-5-3-4-11(7-12)17(19,20)21/h3-8H,1-2H3,(H2,23,24,25,28)/b22-8-.

What are the key properties of 2-[(2Z)-2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?

2-[(2Z)-2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 410.79 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135736309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).