1-(2-dimethylphosphorylphenyl)-2-(2-methylindazol-6-yl)-1-[5-(trifluoromethyl)pyrimidin-4-yl]hydrazine

C21H20F3N6OP — CID 175411789

IUPAC1-(2-dimethylphosphorylphenyl)-2-(2-methylindazol-6-yl)-1-[5-(trifluoromethyl)pyrimidin-4-yl]hydrazine
SMILESCn1cc2ccc(NN(c3ccccc3P(C)(C)=O)c3ncncc3C(F)(F)F)cc2n1
InChIInChI=1S/C21H20F3N6OP/c1-29-12-14-8-9-15(10-17(14)28-29)27-30(18-6-4-5-7-19(18)32(2,3)31)20-16(21(22,23)24)11-25-13-26-20/h4-13,27H,1-3H3
InChIKeyKELLYQAQFSEJQI-UHFFFAOYSA-N
MW460.40 g/mol
LogP4.80
Rot. Bonds5

About 1-(2-dimethylphosphorylphenyl)-2-(2-methylindazol-6-yl)-1-[5-(trifluoromethyl)pyrimidin-4-yl]hydrazine

1-(2-dimethylphosphorylphenyl)-2-(2-methylindazol-6-yl)-1-[5-(trifluoromethyl)pyrimidin-4-yl]hydrazine (PubChem CID 175411789) has the molecular formula C21H20F3N6OP and a molecular weight of 460.40 g/mol. Its IUPAC name is 1-(2-dimethylphosphorylphenyl)-2-(2-methylindazol-6-yl)-1-[5-(trifluoromethyl)pyrimidin-4-yl]hydrazine.

Molecular Properties

Compound Name1-(2-dimethylphosphorylphenyl)-2-(2-methylindazol-6-yl)-1-[5-(trifluoromethyl)pyrimidin-4-yl]hydrazine
PubChem CID175411789
Molecular FormulaC21H20F3N6OP
Molecular Weight460.40 g/mol
Exact Mass460.14
IUPAC Name1-(2-dimethylphosphorylphenyl)-2-(2-methylindazol-6-yl)-1-[5-(trifluoromethyl)pyrimidin-4-yl]hydrazine
SMILESCn1cc2ccc(NN(c3ccccc3P(C)(C)=O)c3ncncc3C(F)(F)F)cc2n1
InChIInChI=1S/C21H20F3N6OP/c1-29-12-14-8-9-15(10-17(14)28-29)27-30(18-6-4-5-7-19(18)32(2,3)31)20-16(21(22,23)24)11-25-13-26-20/h4-13,27H,1-3H3
InChIKeyKELLYQAQFSEJQI-UHFFFAOYSA-N
XLogP4.80
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-dimethylphosphorylphenyl)-2-(2-methylindazol-6-yl)-1-[5-(trifluoromethyl)pyrimidin-4-yl]hydrazine?
The IUPAC name of 1-(2-dimethylphosphorylphenyl)-2-(2-methylindazol-6-yl)-1-[5-(trifluoromethyl)pyrimidin-4-yl]hydrazine (CID 175411789) is 1-(2-dimethylphosphorylphenyl)-2-(2-methylindazol-6-yl)-1-[5-(trifluoromethyl)pyrimidin-4-yl]hydrazine.
What is the SMILES notation for 1-(2-dimethylphosphorylphenyl)-2-(2-methylindazol-6-yl)-1-[5-(trifluoromethyl)pyrimidin-4-yl]hydrazine?
The canonical SMILES for 1-(2-dimethylphosphorylphenyl)-2-(2-methylindazol-6-yl)-1-[5-(trifluoromethyl)pyrimidin-4-yl]hydrazine is Cn1cc2ccc(NN(c3ccccc3P(C)(C)=O)c3ncncc3C(F)(F)F)cc2n1.
What is the InChIKey of 1-(2-dimethylphosphorylphenyl)-2-(2-methylindazol-6-yl)-1-[5-(trifluoromethyl)pyrimidin-4-yl]hydrazine?
The InChIKey is KELLYQAQFSEJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N6OP/c1-29-12-14-8-9-15(10-17(14)28-29)27-30(18-6-4-5-7-19(18)32(2,3)31)20-16(21(22,23)24)11-25-13-26-20/h4-13,27H,1-3H3.
What are the key properties of 1-(2-dimethylphosphorylphenyl)-2-(2-methylindazol-6-yl)-1-[5-(trifluoromethyl)pyrimidin-4-yl]hydrazine?
1-(2-dimethylphosphorylphenyl)-2-(2-methylindazol-6-yl)-1-[5-(trifluoromethyl)pyrimidin-4-yl]hydrazine has a molecular weight of 460.40 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-dimethylphosphorylphenyl)-2-(2-methylindazol-6-yl)-1-[5-(trifluoromethyl)pyrimidin-4-yl]hydrazine is sourced from PubChem (CID 175411789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).