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

C8H8ClFN2O — CID 118869813

IUPAC5-chloro-3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde
SMILESCn1nc(C2(F)CC2)c(C=O)c1Cl
InChIInChI=1S/C8H8ClFN2O/c1-12-7(9)5(4-13)6(11-12)8(10)2-3-8/h4H,2-3H2,1H3
InChIKeyPKTAIYRQAVSVEL-UHFFFAOYSA-N
MW202.62 g/mol
LogP1.84
Rot. Bonds2

About 5-chloro-3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde

5-chloro-3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde (PubChem CID 118869813) has the molecular formula C8H8ClFN2O and a molecular weight of 202.62 g/mol. Its IUPAC name is 5-chloro-3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde
PubChem CID118869813
Molecular FormulaC8H8ClFN2O
Molecular Weight202.62 g/mol
Exact Mass202.03
IUPAC Name5-chloro-3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde
SMILESCn1nc(C2(F)CC2)c(C=O)c1Cl
InChIInChI=1S/C8H8ClFN2O/c1-12-7(9)5(4-13)6(11-12)8(10)2-3-8/h4H,2-3H2,1H3
InChIKeyPKTAIYRQAVSVEL-UHFFFAOYSA-N
XLogP1.84
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.62
LogP ≤ 51.84
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 5-chloro-3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde?
The IUPAC name of 5-chloro-3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde (CID 118869813) is 5-chloro-3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-chloro-3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-chloro-3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde is Cn1nc(C2(F)CC2)c(C=O)c1Cl.
What is the InChIKey of 5-chloro-3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde?
The InChIKey is PKTAIYRQAVSVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFN2O/c1-12-7(9)5(4-13)6(11-12)8(10)2-3-8/h4H,2-3H2,1H3.
What are the key properties of 5-chloro-3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde?
5-chloro-3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde has a molecular weight of 202.62 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(1-fluorocyclopropyl)-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 118869813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).