5-[(3S)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate

C21H20FN2O3- — CID 7058553

IUPAC5-[(3S)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
SMILESCc1ccc(C2=NN(C(=O)CCCC(=O)[O-])[C@H](c3ccccc3F)C2)cc1
InChIInChI=1S/C21H21FN2O3/c1-14-9-11-15(12-10-14)18-13-19(16-5-2-3-6-17(16)22)24(23-18)20(25)7-4-8-21(26)27/h2-3,5-6,9-12,19H,4,7-8,13H2,1H3,(H,26,27)/p-1/t19-/m0/s1
InChIKeySZTDMEJNIPHWKA-IBGZPJMESA-M
MW367.40 g/mol
LogP2.73
Rot. Bonds6

About 5-[(3S)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate

5-[(3S)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate (PubChem CID 7058553) has the molecular formula C21H20FN2O3- and a molecular weight of 367.40 g/mol. Its IUPAC name is 5-[(3S)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Name5-[(3S)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
PubChem CID7058553
Molecular FormulaC21H20FN2O3-
Molecular Weight367.40 g/mol
Exact Mass367.15
IUPAC Name5-[(3S)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
SMILESCc1ccc(C2=NN(C(=O)CCCC(=O)[O-])[C@H](c3ccccc3F)C2)cc1
InChIInChI=1S/C21H21FN2O3/c1-14-9-11-15(12-10-14)18-13-19(16-5-2-3-6-17(16)22)24(23-18)20(25)7-4-8-21(26)27/h2-3,5-6,9-12,19H,4,7-8,13H2,1H3,(H,26,27)/p-1/t19-/m0/s1
InChIKeySZTDMEJNIPHWKA-IBGZPJMESA-M
XLogP2.73
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3S)-3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6945845
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
2-[cyclohexyl(methyl)amino]-1-[3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42845206
5-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 7058565
2-[benzyl(methyl)amino]-1-[(3R)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229896
5-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 74479960
1-[(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 7172762
5-[(3S)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 7158126
[3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 3760620
1-[(3R)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93226986
1-[(3S)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172755

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate?
The IUPAC name of 5-[(3S)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate (CID 7058553) is 5-[(3S)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate.
What is the SMILES notation for 5-[(3S)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate?
The canonical SMILES for 5-[(3S)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate is Cc1ccc(C2=NN(C(=O)CCCC(=O)[O-])[C@H](c3ccccc3F)C2)cc1.
What is the InChIKey of 5-[(3S)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate?
The InChIKey is SZTDMEJNIPHWKA-IBGZPJMESA-M. The full InChI is InChI=1S/C21H21FN2O3/c1-14-9-11-15(12-10-14)18-13-19(16-5-2-3-6-17(16)22)24(23-18)20(25)7-4-8-21(26)27/h2-3,5-6,9-12,19H,4,7-8,13H2,1H3,(H,26,27)/p-1/t19-/m0/s1.
What are the key properties of 5-[(3S)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate?
5-[(3S)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate has a molecular weight of 367.40 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 7058553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).