N-methyl-4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine

C10H14F3N3 — CID 170496077

IUPACN-methyl-4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine
SMILESCNCCC=Cc1c(C(F)(F)F)n[nH]c1C
InChIInChI=1S/C10H14F3N3/c1-7-8(5-3-4-6-14-2)9(16-15-7)10(11,12)13/h3,5,14H,4,6H2,1-2H3,(H,15,16)
InChIKeyPAKWYVMCZLYHRM-UHFFFAOYSA-N
MW233.24 g/mol
LogP2.36
Rot. Bonds4

About N-methyl-4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine

N-methyl-4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine (PubChem CID 170496077) has the molecular formula C10H14F3N3 and a molecular weight of 233.24 g/mol. Its IUPAC name is N-methyl-4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine.

Molecular Properties

Compound NameN-methyl-4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine
PubChem CID170496077
Molecular FormulaC10H14F3N3
Molecular Weight233.24 g/mol
Exact Mass233.11
IUPAC NameN-methyl-4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine
SMILESCNCCC=Cc1c(C(F)(F)F)n[nH]c1C
InChIInChI=1S/C10H14F3N3/c1-7-8(5-3-4-6-14-2)9(16-15-7)10(11,12)13/h3,5,14H,4,6H2,1-2H3,(H,15,16)
InChIKeyPAKWYVMCZLYHRM-UHFFFAOYSA-N
XLogP2.36
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methyl-4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine?
The IUPAC name of N-methyl-4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine (CID 170496077) is N-methyl-4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine.
What is the SMILES notation for N-methyl-4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine?
The canonical SMILES for N-methyl-4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine is CNCCC=Cc1c(C(F)(F)F)n[nH]c1C.
What is the InChIKey of N-methyl-4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine?
The InChIKey is PAKWYVMCZLYHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3/c1-7-8(5-3-4-6-14-2)9(16-15-7)10(11,12)13/h3,5,14H,4,6H2,1-2H3,(H,15,16).
What are the key properties of N-methyl-4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine?
N-methyl-4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine has a molecular weight of 233.24 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine is sourced from PubChem (CID 170496077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).