5-[(3R)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate

C22H23N2O5- — CID 6970629

IUPAC5-[(3R)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
SMILESCOc1ccc(C2=NN(C(=O)CCCC(=O)[O-])[C@@H](c3ccccc3)C2)cc1OC
InChIInChI=1S/C22H24N2O5/c1-28-19-12-11-16(13-20(19)29-2)17-14-18(15-7-4-3-5-8-15)24(23-17)21(25)9-6-10-22(26)27/h3-5,7-8,11-13,18H,6,9-10,14H2,1-2H3,(H,26,27)/p-1/t18-/m1/s1
InChIKeyRIFZUSGVPPRSQG-GOSISDBHSA-M
MW395.44 g/mol
LogP2.30
Rot. Bonds8

About 5-[(3R)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate

5-[(3R)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate (PubChem CID 6970629) has the molecular formula C22H23N2O5- and a molecular weight of 395.44 g/mol. Its IUPAC name is 5-[(3R)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Name5-[(3R)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
PubChem CID6970629
Molecular FormulaC22H23N2O5-
Molecular Weight395.44 g/mol
Exact Mass395.16
IUPAC Name5-[(3R)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
SMILESCOc1ccc(C2=NN(C(=O)CCCC(=O)[O-])[C@@H](c3ccccc3)C2)cc1OC
InChIInChI=1S/C22H24N2O5/c1-28-19-12-11-16(13-20(19)29-2)17-14-18(15-7-4-3-5-8-15)24(23-17)21(25)9-6-10-22(26)27/h3-5,7-8,11-13,18H,6,9-10,14H2,1-2H3,(H,26,27)/p-1/t18-/m1/s1
InChIKeyRIFZUSGVPPRSQG-GOSISDBHSA-M
XLogP2.30
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3S)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145849
5-[5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 2916506
5-[5-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 71912339
5-[3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 3414772
5-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 1145894
5-[5-(3,4-dimethoxyphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 71906221
5-[(3R)-5-(3,4-dimethoxyphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 97063808
5-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 7165204
4-[(3S)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145872
4-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 7126118
4-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145869
5-[(3R)-5-(3,5-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 97286812

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate?
The IUPAC name of 5-[(3R)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate (CID 6970629) is 5-[(3R)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate.
What is the SMILES notation for 5-[(3R)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate?
The canonical SMILES for 5-[(3R)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate is COc1ccc(C2=NN(C(=O)CCCC(=O)[O-])[C@@H](c3ccccc3)C2)cc1OC.
What is the InChIKey of 5-[(3R)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate?
The InChIKey is RIFZUSGVPPRSQG-GOSISDBHSA-M. The full InChI is InChI=1S/C22H24N2O5/c1-28-19-12-11-16(13-20(19)29-2)17-14-18(15-7-4-3-5-8-15)24(23-17)21(25)9-6-10-22(26)27/h3-5,7-8,11-13,18H,6,9-10,14H2,1-2H3,(H,26,27)/p-1/t18-/m1/s1.
What are the key properties of 5-[(3R)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate?
5-[(3R)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate has a molecular weight of 395.44 g/mol, XLogP of 2.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 6970629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).