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

C12H13FN2OS — CID 142565756

IUPAC2-[3-(3-fluorothiophen-2-yl)-4-methylpyrazol-1-yl]-2-methylpropanal
SMILESCc1cn(C(C)(C)C=O)nc1-c1sccc1F
InChIInChI=1S/C12H13FN2OS/c1-8-6-15(12(2,3)7-16)14-10(8)11-9(13)4-5-17-11/h4-7H,1-3H3
InChIKeySUAGXTVFXJZSQT-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.99
Rot. Bonds3

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

2-[3-(3-fluorothiophen-2-yl)-4-methylpyrazol-1-yl]-2-methylpropanal (PubChem CID 142565756) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[3-(3-fluorothiophen-2-yl)-4-methylpyrazol-1-yl]-2-methylpropanal.

Molecular Properties

Compound Name2-[3-(3-fluorothiophen-2-yl)-4-methylpyrazol-1-yl]-2-methylpropanal
PubChem CID142565756
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name2-[3-(3-fluorothiophen-2-yl)-4-methylpyrazol-1-yl]-2-methylpropanal
SMILESCc1cn(C(C)(C)C=O)nc1-c1sccc1F
InChIInChI=1S/C12H13FN2OS/c1-8-6-15(12(2,3)7-16)14-10(8)11-9(13)4-5-17-11/h4-7H,1-3H3
InChIKeySUAGXTVFXJZSQT-UHFFFAOYSA-N
XLogP2.99
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.99
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-(3-fluorothiophen-2-yl)-4-methylpyrazol-1-yl]-2-methylpropanal?
The IUPAC name of 2-[3-(3-fluorothiophen-2-yl)-4-methylpyrazol-1-yl]-2-methylpropanal (CID 142565756) is 2-[3-(3-fluorothiophen-2-yl)-4-methylpyrazol-1-yl]-2-methylpropanal.
What is the SMILES notation for 2-[3-(3-fluorothiophen-2-yl)-4-methylpyrazol-1-yl]-2-methylpropanal?
The canonical SMILES for 2-[3-(3-fluorothiophen-2-yl)-4-methylpyrazol-1-yl]-2-methylpropanal is Cc1cn(C(C)(C)C=O)nc1-c1sccc1F.
What is the InChIKey of 2-[3-(3-fluorothiophen-2-yl)-4-methylpyrazol-1-yl]-2-methylpropanal?
The InChIKey is SUAGXTVFXJZSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-8-6-15(12(2,3)7-16)14-10(8)11-9(13)4-5-17-11/h4-7H,1-3H3.
What are the key properties of 2-[3-(3-fluorothiophen-2-yl)-4-methylpyrazol-1-yl]-2-methylpropanal?
2-[3-(3-fluorothiophen-2-yl)-4-methylpyrazol-1-yl]-2-methylpropanal has a molecular weight of 252.31 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluorothiophen-2-yl)-4-methylpyrazol-1-yl]-2-methylpropanal is sourced from PubChem (CID 142565756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).