1-[5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one

C18H16ClFN2O — CID 25147361

IUPAC1-[5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(F)cc1
InChIInChI=1S/C18H16ClFN2O/c1-2-18(23)22-17(13-5-9-15(20)10-6-13)11-16(21-22)12-3-7-14(19)8-4-12/h3-10,17H,2,11H2,1H3
InChIKeyQIGVYXWNDIFSOI-UHFFFAOYSA-N
MW330.79 g/mol
LogP4.57
Rot. Bonds3

About 1-[5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one

1-[5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one (PubChem CID 25147361) has the molecular formula C18H16ClFN2O and a molecular weight of 330.79 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
PubChem CID25147361
Molecular FormulaC18H16ClFN2O
Molecular Weight330.79 g/mol
Exact Mass330.09
IUPAC Name1-[5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(F)cc1
InChIInChI=1S/C18H16ClFN2O/c1-2-18(23)22-17(13-5-9-15(20)10-6-13)11-16(21-22)12-3-7-14(19)8-4-12/h3-10,17H,2,11H2,1H3
InChIKeyQIGVYXWNDIFSOI-UHFFFAOYSA-N
XLogP4.57
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The IUPAC name of 1-[5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one (CID 25147361) is 1-[5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The canonical SMILES for 1-[5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one is CCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(F)cc1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The InChIKey is QIGVYXWNDIFSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O/c1-2-18(23)22-17(13-5-9-15(20)10-6-13)11-16(21-22)12-3-7-14(19)8-4-12/h3-10,17H,2,11H2,1H3.
What are the key properties of 1-[5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?
1-[5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one has a molecular weight of 330.79 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one is sourced from PubChem (CID 25147361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).