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

C9H9F3N2O — CID 170482186

IUPAC4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enal
SMILESCc1[nH]nc(C(F)(F)F)c1C=CCC=O
InChIInChI=1S/C9H9F3N2O/c1-6-7(4-2-3-5-15)8(14-13-6)9(10,11)12/h2,4-5H,3H2,1H3,(H,13,14)
InChIKeyFRNBWRFWAUCEND-UHFFFAOYSA-N
MW218.18 g/mol
LogP2.34
Rot. Bonds3

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

4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enal (PubChem CID 170482186) has the molecular formula C9H9F3N2O and a molecular weight of 218.18 g/mol. Its IUPAC name is 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enal.

Molecular Properties

Compound Name4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enal
PubChem CID170482186
Molecular FormulaC9H9F3N2O
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enal
SMILESCc1[nH]nc(C(F)(F)F)c1C=CCC=O
InChIInChI=1S/C9H9F3N2O/c1-6-7(4-2-3-5-15)8(14-13-6)9(10,11)12/h2,4-5H,3H2,1H3,(H,13,14)
InChIKeyFRNBWRFWAUCEND-UHFFFAOYSA-N
XLogP2.34
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enal?
The IUPAC name of 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enal (CID 170482186) is 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enal.
What is the SMILES notation for 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enal?
The canonical SMILES for 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enal is Cc1[nH]nc(C(F)(F)F)c1C=CCC=O.
What is the InChIKey of 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enal?
The InChIKey is FRNBWRFWAUCEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O/c1-6-7(4-2-3-5-15)8(14-13-6)9(10,11)12/h2,4-5H,3H2,1H3,(H,13,14).
What are the key properties of 4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enal?
4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enal has a molecular weight of 218.18 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 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-enal is sourced from PubChem (CID 170482186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).