1-[3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone

C23H26FN3O2 — CID 46031098

IUPAC1-[3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
SMILESCc1ccc(C)c(C2CC(c3ccc(F)cc3)=NN2C(=O)CN2CCOCC2)c1
InChIInChI=1S/C23H26FN3O2/c1-16-3-4-17(2)20(13-16)22-14-21(18-5-7-19(24)8-6-18)25-27(22)23(28)15-26-9-11-29-12-10-26/h3-8,13,22H,9-12,14-15H2,1-2H3
InChIKeyKXRQPNMBVKNXBX-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.45
Rot. Bonds4

About 1-[3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone

1-[3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone (PubChem CID 46031098) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is 1-[3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
PubChem CID46031098
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name1-[3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
SMILESCc1ccc(C)c(C2CC(c3ccc(F)cc3)=NN2C(=O)CN2CCOCC2)c1
InChIInChI=1S/C23H26FN3O2/c1-16-3-4-17(2)20(13-16)22-14-21(18-5-7-19(24)8-6-18)25-27(22)23(28)15-26-9-11-29-12-10-26/h3-8,13,22H,9-12,14-15H2,1-2H3
InChIKeyKXRQPNMBVKNXBX-UHFFFAOYSA-N
XLogP3.45
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone (CID 46031098) is 1-[3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone is Cc1ccc(C)c(C2CC(c3ccc(F)cc3)=NN2C(=O)CN2CCOCC2)c1.
What is the InChIKey of 1-[3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone?
The InChIKey is KXRQPNMBVKNXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-16-3-4-17(2)20(13-16)22-14-21(18-5-7-19(24)8-6-18)25-27(22)23(28)15-26-9-11-29-12-10-26/h3-8,13,22H,9-12,14-15H2,1-2H3.
What are the key properties of 1-[3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone?
1-[3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone has a molecular weight of 395.48 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 46031098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).