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

C18H21F2N3O2 — CID 56824960

IUPAC4-(2,4-difluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one
SMILESCn1cc(C2CCCN2C(=O)CCCOc2ccc(F)cc2F)cn1
InChIInChI=1S/C18H21F2N3O2/c1-22-12-13(11-21-22)16-4-2-8-23(16)18(24)5-3-9-25-17-7-6-14(19)10-15(17)20/h6-7,10-12,16H,2-5,8-9H2,1H3
InChIKeyKZRQRJNJRPWVCP-UHFFFAOYSA-N
MW349.38 g/mol
LogP3.22
Rot. Bonds6

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

4-(2,4-difluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one (PubChem CID 56824960) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is 4-(2,4-difluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2,4-difluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one
PubChem CID56824960
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Name4-(2,4-difluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one
SMILESCn1cc(C2CCCN2C(=O)CCCOc2ccc(F)cc2F)cn1
InChIInChI=1S/C18H21F2N3O2/c1-22-12-13(11-21-22)16-4-2-8-23(16)18(24)5-3-9-25-17-7-6-14(19)10-15(17)20/h6-7,10-12,16H,2-5,8-9H2,1H3
InChIKeyKZRQRJNJRPWVCP-UHFFFAOYSA-N
XLogP3.22
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.22
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-(2,4-difluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(2,4-difluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one (CID 56824960) is 4-(2,4-difluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2,4-difluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(2,4-difluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one is Cn1cc(C2CCCN2C(=O)CCCOc2ccc(F)cc2F)cn1.
What is the InChIKey of 4-(2,4-difluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is KZRQRJNJRPWVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c1-22-12-13(11-21-22)16-4-2-8-23(16)18(24)5-3-9-25-17-7-6-14(19)10-15(17)20/h6-7,10-12,16H,2-5,8-9H2,1H3.
What are the key properties of 4-(2,4-difluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one?
4-(2,4-difluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 349.38 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenoxy)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 56824960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).