1-benzofuran-2-yl-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone

C25H19FN2O3 — CID 53230860

IUPAC1-benzofuran-2-yl-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCOc1ccc(C2CC(c3ccc(F)cc3)=NN2C(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C25H19FN2O3/c1-30-20-12-8-17(9-13-20)22-15-21(16-6-10-19(26)11-7-16)27-28(22)25(29)24-14-18-4-2-3-5-23(18)31-24/h2-14,22H,15H2,1H3
InChIKeyAFXNMFJZCWIHDE-UHFFFAOYSA-N
MW414.44 g/mol
LogP5.57
Rot. Bonds4

About 1-benzofuran-2-yl-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone

1-benzofuran-2-yl-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 53230860) has the molecular formula C25H19FN2O3 and a molecular weight of 414.44 g/mol. Its IUPAC name is 1-benzofuran-2-yl-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name1-benzofuran-2-yl-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
PubChem CID53230860
Molecular FormulaC25H19FN2O3
Molecular Weight414.44 g/mol
Exact Mass414.14
IUPAC Name1-benzofuran-2-yl-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESCOc1ccc(C2CC(c3ccc(F)cc3)=NN2C(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C25H19FN2O3/c1-30-20-12-8-17(9-13-20)22-15-21(16-6-10-19(26)11-7-16)27-28(22)25(29)24-14-18-4-2-3-5-23(18)31-24/h2-14,22H,15H2,1H3
InChIKeyAFXNMFJZCWIHDE-UHFFFAOYSA-N
XLogP5.57
TPSA55.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.44
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of 1-benzofuran-2-yl-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone (CID 53230860) is 1-benzofuran-2-yl-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for 1-benzofuran-2-yl-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for 1-benzofuran-2-yl-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone is COc1ccc(C2CC(c3ccc(F)cc3)=NN2C(=O)c2cc3ccccc3o2)cc1.
What is the InChIKey of 1-benzofuran-2-yl-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is AFXNMFJZCWIHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O3/c1-30-20-12-8-17(9-13-20)22-15-21(16-6-10-19(26)11-7-16)27-28(22)25(29)24-14-18-4-2-3-5-23(18)31-24/h2-14,22H,15H2,1H3.
What are the key properties of 1-benzofuran-2-yl-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?
1-benzofuran-2-yl-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 414.44 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 53230860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).