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

C9H12F3N3 — CID 170487250

IUPAC4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine
SMILESCc1[nH]nc(C(F)(F)F)c1C=CCCN
InChIInChI=1S/C9H12F3N3/c1-6-7(4-2-3-5-13)8(15-14-6)9(10,11)12/h2,4H,3,5,13H2,1H3,(H,14,15)
InChIKeyCGVCOSJSAQBZBY-UHFFFAOYSA-N
MW219.21 g/mol
LogP2.10
Rot. Bonds3

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

4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine (PubChem CID 170487250) has the molecular formula C9H12F3N3 and a molecular weight of 219.21 g/mol. Its IUPAC name is 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine.

Molecular Properties

Compound Name4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine
PubChem CID170487250
Molecular FormulaC9H12F3N3
Molecular Weight219.21 g/mol
Exact Mass219.10
IUPAC Name4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine
SMILESCc1[nH]nc(C(F)(F)F)c1C=CCCN
InChIInChI=1S/C9H12F3N3/c1-6-7(4-2-3-5-13)8(15-14-6)9(10,11)12/h2,4H,3,5,13H2,1H3,(H,14,15)
InChIKeyCGVCOSJSAQBZBY-UHFFFAOYSA-N
XLogP2.10
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(E)-but-2-en-2-yl]-5-(trifluoromethyl)-1H-pyrazole
CID 89153649
4-ethenyl-3,5-dimethyl-1H-pyrazole
CID 22152548
2-(5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)ethan-1-amine
CID 55282490
4-ethenyl-5-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 89351142
4-ethenyl-5-fluoro-3-prop-1-enyl-1H-pyrazole
CID 123537109
N-[[3-[(1Z)-3-fluorobuta-1,3-dienyl]-4-methyl-1H-pyrazol-5-yl]methyl]phosphiran-1-amine
CID 126583463
4-[(1E)-2-chlorobuta-1,3-dienyl]-3-(fluoromethyl)-5-methyl-1H-pyrazole
CID 130340739
(3E)-3-fluoro-4-[1-[3-(1-fluoroethenyl)-4-[(Z)-prop-1-enyl]-1H-pyrazol-5-yl]ethylideneamino]buta-1,3-dien-2-amine
CID 137216754
(4Z,6E)-6-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]octa-4,6-dienenitrile
CID 143066739
4,5-dimethyl-3-(trifluoromethyl)-1H-pyrazole;ethane
CID 144506272
4-ethenyl-3-(1-fluoroethenyl)-5-methyl-1H-pyrazole
CID 145680413
3-fluoro-5-methyl-4-[(Z)-2-methylhex-3-en-3-yl]-1H-pyrazole
CID 156829189

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine?
The IUPAC name of 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine (CID 170487250) is 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine.
What is the SMILES notation for 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine?
The canonical SMILES for 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine is Cc1[nH]nc(C(F)(F)F)c1C=CCCN.
What is the InChIKey of 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine?
The InChIKey is CGVCOSJSAQBZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3/c1-6-7(4-2-3-5-13)8(15-14-6)9(10,11)12/h2,4H,3,5,13H2,1H3,(H,14,15).
What are the key properties of 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine?
4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine has a molecular weight of 219.21 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-en-1-amine is sourced from PubChem (CID 170487250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).