2-[4-cyclopropyl-3-(2-fluorophenyl)pyrazol-1-yl]-2-methylpropanal

C16H17FN2O — CID 142565779

IUPAC2-[4-cyclopropyl-3-(2-fluorophenyl)pyrazol-1-yl]-2-methylpropanal
SMILESCC(C)(C=O)n1cc(C2CC2)c(-c2ccccc2F)n1
InChIInChI=1S/C16H17FN2O/c1-16(2,10-20)19-9-13(11-7-8-11)15(18-19)12-5-3-4-6-14(12)17/h3-6,9-11H,7-8H2,1-2H3
InChIKeyNUNIQFWEECYWQR-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.50
Rot. Bonds4

About 2-[4-cyclopropyl-3-(2-fluorophenyl)pyrazol-1-yl]-2-methylpropanal

2-[4-cyclopropyl-3-(2-fluorophenyl)pyrazol-1-yl]-2-methylpropanal (PubChem CID 142565779) has the molecular formula C16H17FN2O and a molecular weight of 272.32 g/mol. Its IUPAC name is 2-[4-cyclopropyl-3-(2-fluorophenyl)pyrazol-1-yl]-2-methylpropanal.

Molecular Properties

Compound Name2-[4-cyclopropyl-3-(2-fluorophenyl)pyrazol-1-yl]-2-methylpropanal
PubChem CID142565779
Molecular FormulaC16H17FN2O
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name2-[4-cyclopropyl-3-(2-fluorophenyl)pyrazol-1-yl]-2-methylpropanal
SMILESCC(C)(C=O)n1cc(C2CC2)c(-c2ccccc2F)n1
InChIInChI=1S/C16H17FN2O/c1-16(2,10-20)19-9-13(11-7-8-11)15(18-19)12-5-3-4-6-14(12)17/h3-6,9-11H,7-8H2,1-2H3
InChIKeyNUNIQFWEECYWQR-UHFFFAOYSA-N
XLogP3.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-cyclopropyl-3-(2-fluorophenyl)pyrazol-1-yl]-2-methylpropanal?
The IUPAC name of 2-[4-cyclopropyl-3-(2-fluorophenyl)pyrazol-1-yl]-2-methylpropanal (CID 142565779) is 2-[4-cyclopropyl-3-(2-fluorophenyl)pyrazol-1-yl]-2-methylpropanal.
What is the SMILES notation for 2-[4-cyclopropyl-3-(2-fluorophenyl)pyrazol-1-yl]-2-methylpropanal?
The canonical SMILES for 2-[4-cyclopropyl-3-(2-fluorophenyl)pyrazol-1-yl]-2-methylpropanal is CC(C)(C=O)n1cc(C2CC2)c(-c2ccccc2F)n1.
What is the InChIKey of 2-[4-cyclopropyl-3-(2-fluorophenyl)pyrazol-1-yl]-2-methylpropanal?
The InChIKey is NUNIQFWEECYWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O/c1-16(2,10-20)19-9-13(11-7-8-11)15(18-19)12-5-3-4-6-14(12)17/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of 2-[4-cyclopropyl-3-(2-fluorophenyl)pyrazol-1-yl]-2-methylpropanal?
2-[4-cyclopropyl-3-(2-fluorophenyl)pyrazol-1-yl]-2-methylpropanal has a molecular weight of 272.32 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyclopropyl-3-(2-fluorophenyl)pyrazol-1-yl]-2-methylpropanal is sourced from PubChem (CID 142565779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).