2-[3-(4-fluorothiophen-3-yl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal

C12H10F4N2OS — CID 142565884

IUPAC2-[3-(4-fluorothiophen-3-yl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal
SMILESCC(C)(C=O)n1cc(C(F)(F)F)c(-c2cscc2F)n1
InChIInChI=1S/C12H10F4N2OS/c1-11(2,6-19)18-3-8(12(14,15)16)10(17-18)7-4-20-5-9(7)13/h3-6H,1-2H3
InChIKeyGIRZBMHMUJCMCS-UHFFFAOYSA-N
MW306.28 g/mol
LogP3.70
Rot. Bonds3

About 2-[3-(4-fluorothiophen-3-yl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal

2-[3-(4-fluorothiophen-3-yl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal (PubChem CID 142565884) has the molecular formula C12H10F4N2OS and a molecular weight of 306.28 g/mol. Its IUPAC name is 2-[3-(4-fluorothiophen-3-yl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal.

Molecular Properties

Compound Name2-[3-(4-fluorothiophen-3-yl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal
PubChem CID142565884
Molecular FormulaC12H10F4N2OS
Molecular Weight306.28 g/mol
Exact Mass306.04
IUPAC Name2-[3-(4-fluorothiophen-3-yl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal
SMILESCC(C)(C=O)n1cc(C(F)(F)F)c(-c2cscc2F)n1
InChIInChI=1S/C12H10F4N2OS/c1-11(2,6-19)18-3-8(12(14,15)16)10(17-18)7-4-20-5-9(7)13/h3-6H,1-2H3
InChIKeyGIRZBMHMUJCMCS-UHFFFAOYSA-N
XLogP3.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorothiophen-3-yl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal?
The IUPAC name of 2-[3-(4-fluorothiophen-3-yl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal (CID 142565884) is 2-[3-(4-fluorothiophen-3-yl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal.
What is the SMILES notation for 2-[3-(4-fluorothiophen-3-yl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal?
The canonical SMILES for 2-[3-(4-fluorothiophen-3-yl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal is CC(C)(C=O)n1cc(C(F)(F)F)c(-c2cscc2F)n1.
What is the InChIKey of 2-[3-(4-fluorothiophen-3-yl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal?
The InChIKey is GIRZBMHMUJCMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4N2OS/c1-11(2,6-19)18-3-8(12(14,15)16)10(17-18)7-4-20-5-9(7)13/h3-6H,1-2H3.
What are the key properties of 2-[3-(4-fluorothiophen-3-yl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal?
2-[3-(4-fluorothiophen-3-yl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal has a molecular weight of 306.28 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorothiophen-3-yl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal is sourced from PubChem (CID 142565884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).