1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N,N'-di(propan-2-yl)methanediamine

C12H18F6N4 — CID 118360210

IUPAC1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N,N'-di(propan-2-yl)methanediamine
SMILESCC(C)NC(NC(C)C)n1nc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H18F6N4/c1-6(2)19-10(20-7(3)4)22-9(12(16,17)18)5-8(21-22)11(13,14)15/h5-7,10,19-20H,1-4H3
InChIKeyQVUVEBRQQKPQBZ-UHFFFAOYSA-N
MW332.29 g/mol
LogP3.37
Rot. Bonds5

About 1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N,N'-di(propan-2-yl)methanediamine

1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N,N'-di(propan-2-yl)methanediamine (PubChem CID 118360210) has the molecular formula C12H18F6N4 and a molecular weight of 332.29 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N,N'-di(propan-2-yl)methanediamine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N,N'-di(propan-2-yl)methanediamine
PubChem CID118360210
Molecular FormulaC12H18F6N4
Molecular Weight332.29 g/mol
Exact Mass332.14
IUPAC Name1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N,N'-di(propan-2-yl)methanediamine
SMILESCC(C)NC(NC(C)C)n1nc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H18F6N4/c1-6(2)19-10(20-7(3)4)22-9(12(16,17)18)5-8(21-22)11(13,14)15/h5-7,10,19-20H,1-4H3
InChIKeyQVUVEBRQQKPQBZ-UHFFFAOYSA-N
XLogP3.37
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N,N'-di(propan-2-yl)methanediamine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N,N'-di(propan-2-yl)methanediamine (CID 118360210) is 1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N,N'-di(propan-2-yl)methanediamine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N,N'-di(propan-2-yl)methanediamine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N,N'-di(propan-2-yl)methanediamine is CC(C)NC(NC(C)C)n1nc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N,N'-di(propan-2-yl)methanediamine?
The InChIKey is QVUVEBRQQKPQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F6N4/c1-6(2)19-10(20-7(3)4)22-9(12(16,17)18)5-8(21-22)11(13,14)15/h5-7,10,19-20H,1-4H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N,N'-di(propan-2-yl)methanediamine?
1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N,N'-di(propan-2-yl)methanediamine has a molecular weight of 332.29 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-N,N'-di(propan-2-yl)methanediamine is sourced from PubChem (CID 118360210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).