N-[[6-[3-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]propan-1-amine

C12H14F3N5 — CID 66449374

IUPACN-[[6-[3-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cncc(-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C12H14F3N5/c1-2-4-16-6-9-7-17-8-11(18-9)20-5-3-10(19-20)12(13,14)15/h3,5,7-8,16H,2,4,6H2,1H3
InChIKeyCUCMDZBHHZQZMK-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.18
Rot. Bonds5

About N-[[6-[3-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]propan-1-amine

N-[[6-[3-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]propan-1-amine (PubChem CID 66449374) has the molecular formula C12H14F3N5 and a molecular weight of 285.27 g/mol. Its IUPAC name is N-[[6-[3-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[6-[3-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]propan-1-amine
PubChem CID66449374
Molecular FormulaC12H14F3N5
Molecular Weight285.27 g/mol
Exact Mass285.12
IUPAC NameN-[[6-[3-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cncc(-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C12H14F3N5/c1-2-4-16-6-9-7-17-8-11(18-9)20-5-3-10(19-20)12(13,14)15/h3,5,7-8,16H,2,4,6H2,1H3
InChIKeyCUCMDZBHHZQZMK-UHFFFAOYSA-N
XLogP2.18
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[3-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[6-[3-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]propan-1-amine (CID 66449374) is N-[[6-[3-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[6-[3-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[6-[3-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]propan-1-amine is CCCNCc1cncc(-n2ccc(C(F)(F)F)n2)n1.
What is the InChIKey of N-[[6-[3-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]propan-1-amine?
The InChIKey is CUCMDZBHHZQZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5/c1-2-4-16-6-9-7-17-8-11(18-9)20-5-3-10(19-20)12(13,14)15/h3,5,7-8,16H,2,4,6H2,1H3.
What are the key properties of N-[[6-[3-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]propan-1-amine?
N-[[6-[3-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]propan-1-amine has a molecular weight of 285.27 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[3-(trifluoromethyl)pyrazol-1-yl]pyrazin-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 66449374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).