3-[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one

C23H23F2N3O2 — CID 46042780

IUPAC3-[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2F)c1CCC(=O)N1CCCC1
InChIInChI=1S/C23H23F2N3O2/c1-16-19(12-13-22(29)27-14-4-5-15-27)23(30-21-7-3-2-6-20(21)25)28(26-16)18-10-8-17(24)9-11-18/h2-3,6-11H,4-5,12-15H2,1H3
InChIKeyOBLJCSQRXIDSRD-UHFFFAOYSA-N
MW411.45 g/mol
LogP4.81
Rot. Bonds6

About 3-[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 46042780) has the molecular formula C23H23F2N3O2 and a molecular weight of 411.45 g/mol. Its IUPAC name is 3-[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID46042780
Molecular FormulaC23H23F2N3O2
Molecular Weight411.45 g/mol
Exact Mass411.18
IUPAC Name3-[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2F)c1CCC(=O)N1CCCC1
InChIInChI=1S/C23H23F2N3O2/c1-16-19(12-13-22(29)27-14-4-5-15-27)23(30-21-7-3-2-6-20(21)25)28(26-16)18-10-8-17(24)9-11-18/h2-3,6-11H,4-5,12-15H2,1H3
InChIKeyOBLJCSQRXIDSRD-UHFFFAOYSA-N
XLogP4.81
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 46042780) is 3-[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one is Cc1nn(-c2ccc(F)cc2)c(Oc2ccccc2F)c1CCC(=O)N1CCCC1.
What is the InChIKey of 3-[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is OBLJCSQRXIDSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O2/c1-16-19(12-13-22(29)27-14-4-5-15-27)23(30-21-7-3-2-6-20(21)25)28(26-16)18-10-8-17(24)9-11-18/h2-3,6-11H,4-5,12-15H2,1H3.
What are the key properties of 3-[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 411.45 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 46042780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).