3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde

C8H9FN2O — CID 153470269

IUPAC3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde
SMILESCn1cc(C=O)c(C2(F)CC2)n1
InChIInChI=1S/C8H9FN2O/c1-11-4-6(5-12)7(10-11)8(9)2-3-8/h4-5H,2-3H2,1H3
InChIKeyJRECLXMXGXQAJO-UHFFFAOYSA-N
MW168.17 g/mol
LogP1.19
Rot. Bonds2

About 3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde

3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde (PubChem CID 153470269) has the molecular formula C8H9FN2O and a molecular weight of 168.17 g/mol. Its IUPAC name is 3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde
PubChem CID153470269
Molecular FormulaC8H9FN2O
Molecular Weight168.17 g/mol
Exact Mass168.07
IUPAC Name3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde
SMILESCn1cc(C=O)c(C2(F)CC2)n1
InChIInChI=1S/C8H9FN2O/c1-11-4-6(5-12)7(10-11)8(9)2-3-8/h4-5H,2-3H2,1H3
InChIKeyJRECLXMXGXQAJO-UHFFFAOYSA-N
XLogP1.19
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 51.19
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 3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde (CID 153470269) is 3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde is Cn1cc(C=O)c(C2(F)CC2)n1.
What is the InChIKey of 3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde?
The InChIKey is JRECLXMXGXQAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O/c1-11-4-6(5-12)7(10-11)8(9)2-3-8/h4-5H,2-3H2,1H3.
What are the key properties of 3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde?
3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde has a molecular weight of 168.17 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 153470269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).