5-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]pentanal

C12H17FN2O — CID 166977476

IUPAC5-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]pentanal
SMILESCn1nc(C2(F)CC2)cc1CCCCC=O
InChIInChI=1S/C12H17FN2O/c1-15-10(5-3-2-4-8-16)9-11(14-15)12(13)6-7-12/h8-9H,2-7H2,1H3
InChIKeyNLSAEMCESBCLER-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.29
Rot. Bonds6

About 5-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]pentanal

5-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]pentanal (PubChem CID 166977476) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is 5-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]pentanal.

Molecular Properties

Compound Name5-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]pentanal
PubChem CID166977476
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name5-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]pentanal
SMILESCn1nc(C2(F)CC2)cc1CCCCC=O
InChIInChI=1S/C12H17FN2O/c1-15-10(5-3-2-4-8-16)9-11(14-15)12(13)6-7-12/h8-9H,2-7H2,1H3
InChIKeyNLSAEMCESBCLER-UHFFFAOYSA-N
XLogP2.29
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]pentanal?
The IUPAC name of 5-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]pentanal (CID 166977476) is 5-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]pentanal.
What is the SMILES notation for 5-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]pentanal?
The canonical SMILES for 5-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]pentanal is Cn1nc(C2(F)CC2)cc1CCCCC=O.
What is the InChIKey of 5-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]pentanal?
The InChIKey is NLSAEMCESBCLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O/c1-15-10(5-3-2-4-8-16)9-11(14-15)12(13)6-7-12/h8-9H,2-7H2,1H3.
What are the key properties of 5-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]pentanal?
5-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]pentanal has a molecular weight of 224.28 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]pentanal is sourced from PubChem (CID 166977476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).