1-ethyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde

C10H8F3N3OS — CID 113483552

IUPAC1-ethyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
SMILESCCn1cc(C=O)c(-c2nc(C(F)(F)F)cs2)n1
InChIInChI=1S/C10H8F3N3OS/c1-2-16-3-6(4-17)8(15-16)9-14-7(5-18-9)10(11,12)13/h3-5H,2H2,1H3
InChIKeyQKCGERHGZUFQAY-UHFFFAOYSA-N
MW275.25 g/mol
LogP2.86
Rot. Bonds3

About 1-ethyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde

1-ethyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde (PubChem CID 113483552) has the molecular formula C10H8F3N3OS and a molecular weight of 275.25 g/mol. Its IUPAC name is 1-ethyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-ethyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
PubChem CID113483552
Molecular FormulaC10H8F3N3OS
Molecular Weight275.25 g/mol
Exact Mass275.03
IUPAC Name1-ethyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde
SMILESCCn1cc(C=O)c(-c2nc(C(F)(F)F)cs2)n1
InChIInChI=1S/C10H8F3N3OS/c1-2-16-3-6(4-17)8(15-16)9-14-7(5-18-9)10(11,12)13/h3-5H,2H2,1H3
InChIKeyQKCGERHGZUFQAY-UHFFFAOYSA-N
XLogP2.86
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde?
The IUPAC name of 1-ethyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde (CID 113483552) is 1-ethyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-ethyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde?
The canonical SMILES for 1-ethyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde is CCn1cc(C=O)c(-c2nc(C(F)(F)F)cs2)n1.
What is the InChIKey of 1-ethyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde?
The InChIKey is QKCGERHGZUFQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3OS/c1-2-16-3-6(4-17)8(15-16)9-14-7(5-18-9)10(11,12)13/h3-5H,2H2,1H3.
What are the key properties of 1-ethyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde?
1-ethyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde has a molecular weight of 275.25 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 113483552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).