4-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine

C15H12F6N8 — CID 171131251

IUPAC4-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCn1cc(-c2cc(C(F)(F)F)nc(NN=Cc3ccn(CC(F)(F)F)n3)n2)cn1
InChIInChI=1S/C15H12F6N8/c1-28-7-9(5-23-28)11-4-12(15(19,20)21)25-13(24-11)26-22-6-10-2-3-29(27-10)8-14(16,17)18/h2-7H,8H2,1H3,(H,24,25,26)
InChIKeyNFWBVNJPDMKVKQ-UHFFFAOYSA-N
MW418.31 g/mol
LogP3.10
Rot. Bonds5

About 4-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine

4-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 171131251) has the molecular formula C15H12F6N8 and a molecular weight of 418.31 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID171131251
Molecular FormulaC15H12F6N8
Molecular Weight418.31 g/mol
Exact Mass418.11
IUPAC Name4-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCn1cc(-c2cc(C(F)(F)F)nc(NN=Cc3ccn(CC(F)(F)F)n3)n2)cn1
InChIInChI=1S/C15H12F6N8/c1-28-7-9(5-23-28)11-4-12(15(19,20)21)25-13(24-11)26-22-6-10-2-3-29(27-10)8-14(16,17)18/h2-7H,8H2,1H3,(H,24,25,26)
InChIKeyNFWBVNJPDMKVKQ-UHFFFAOYSA-N
XLogP3.10
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine (CID 171131251) is 4-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine is Cn1cc(-c2cc(C(F)(F)F)nc(NN=Cc3ccn(CC(F)(F)F)n3)n2)cn1.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is NFWBVNJPDMKVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6N8/c1-28-7-9(5-23-28)11-4-12(15(19,20)21)25-13(24-11)26-22-6-10-2-3-29(27-10)8-14(16,17)18/h2-7H,8H2,1H3,(H,24,25,26).
What are the key properties of 4-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine?
4-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 418.31 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 171131251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).