4-(2-fluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one

C18H22FN3O2 — CID 56824925

IUPAC4-(2-fluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one
SMILESCn1cc(C2CCCN2C(=O)CCCOc2ccccc2F)cn1
InChIInChI=1S/C18H22FN3O2/c1-21-13-14(12-20-21)16-7-4-10-22(16)18(23)9-5-11-24-17-8-3-2-6-15(17)19/h2-3,6,8,12-13,16H,4-5,7,9-11H2,1H3
InChIKeyKIVDJWVFMCLOFQ-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.08
Rot. Bonds6

About 4-(2-fluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one

4-(2-fluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one (PubChem CID 56824925) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 4-(2-fluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-fluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one
PubChem CID56824925
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name4-(2-fluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one
SMILESCn1cc(C2CCCN2C(=O)CCCOc2ccccc2F)cn1
InChIInChI=1S/C18H22FN3O2/c1-21-13-14(12-20-21)16-7-4-10-22(16)18(23)9-5-11-24-17-8-3-2-6-15(17)19/h2-3,6,8,12-13,16H,4-5,7,9-11H2,1H3
InChIKeyKIVDJWVFMCLOFQ-UHFFFAOYSA-N
XLogP3.08
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(2-fluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one (CID 56824925) is 4-(2-fluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-fluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(2-fluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one is Cn1cc(C2CCCN2C(=O)CCCOc2ccccc2F)cn1.
What is the InChIKey of 4-(2-fluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is KIVDJWVFMCLOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-21-13-14(12-20-21)16-7-4-10-22(16)18(23)9-5-11-24-17-8-3-2-6-15(17)19/h2-3,6,8,12-13,16H,4-5,7,9-11H2,1H3.
What are the key properties of 4-(2-fluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one?
4-(2-fluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 331.39 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 56824925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).