4-[(3S)-3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate

C19H16FN2O3- — CID 6945845

IUPAC4-[(3S)-3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1F
InChIInChI=1S/C19H17FN2O3/c20-15-9-5-4-8-14(15)17-12-16(13-6-2-1-3-7-13)21-22(17)18(23)10-11-19(24)25/h1-9,17H,10-12H2,(H,24,25)/p-1/t17-/m0/s1
InChIKeySNFPQHQOHVXHTI-KRWDZBQOSA-M
MW339.35 g/mol
LogP2.03
Rot. Bonds5

About 4-[(3S)-3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate

4-[(3S)-3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate (PubChem CID 6945845) has the molecular formula C19H16FN2O3- and a molecular weight of 339.35 g/mol. Its IUPAC name is 4-[(3S)-3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Name4-[(3S)-3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
PubChem CID6945845
Molecular FormulaC19H16FN2O3-
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name4-[(3S)-3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1F
InChIInChI=1S/C19H17FN2O3/c20-15-9-5-4-8-14(15)17-12-16(13-6-2-1-3-7-13)21-22(17)18(23)10-11-19(24)25/h1-9,17H,10-12H2,(H,24,25)/p-1/t17-/m0/s1
InChIKeySNFPQHQOHVXHTI-KRWDZBQOSA-M
XLogP2.03
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3S)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 7058553
4-[3-(2-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 78429738
5-[(3R)-3-(2-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 6977867
4-[(3R)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 7058514
4-[(3S)-3-(3-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6969474
4-[(3R)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 935727
4-[3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3712844
4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 846205
1-[(3R)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93226986
2-[benzyl(methyl)amino]-1-[(3R)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229896
4-[(3R)-3-(2-fluorophenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 40900768
4-[(3R)-3-(3-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 96543050

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The IUPAC name of 4-[(3S)-3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate (CID 6945845) is 4-[(3S)-3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.
What is the SMILES notation for 4-[(3S)-3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The canonical SMILES for 4-[(3S)-3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is O=C([O-])CCC(=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1F.
What is the InChIKey of 4-[(3S)-3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The InChIKey is SNFPQHQOHVXHTI-KRWDZBQOSA-M. The full InChI is InChI=1S/C19H17FN2O3/c20-15-9-5-4-8-14(15)17-12-16(13-6-2-1-3-7-13)21-22(17)18(23)10-11-19(24)25/h1-9,17H,10-12H2,(H,24,25)/p-1/t17-/m0/s1.
What are the key properties of 4-[(3S)-3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
4-[(3S)-3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate has a molecular weight of 339.35 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is sourced from PubChem (CID 6945845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).