5-[5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid

C23H26N2O5 — CID 2916506

IUPAC5-[5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
SMILESCOc1ccc(C2=NN(C(=O)CCCC(=O)O)C(c3ccc(C)cc3)C2)cc1OC
InChIInChI=1S/C23H26N2O5/c1-15-7-9-16(10-8-15)19-14-18(17-11-12-20(29-2)21(13-17)30-3)24-25(19)22(26)5-4-6-23(27)28/h7-13,19H,4-6,14H2,1-3H3,(H,27,28)
InChIKeyFHIWYPNDYDZZDC-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.94
Rot. Bonds8

About 5-[5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid

5-[5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (PubChem CID 2916506) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 5-[5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
PubChem CID2916506
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name5-[5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
SMILESCOc1ccc(C2=NN(C(=O)CCCC(=O)O)C(c3ccc(C)cc3)C2)cc1OC
InChIInChI=1S/C23H26N2O5/c1-15-7-9-16(10-8-15)19-14-18(17-11-12-20(29-2)21(13-17)30-3)24-25(19)22(26)5-4-6-23(27)28/h7-13,19H,4-6,14H2,1-3H3,(H,27,28)
InChIKeyFHIWYPNDYDZZDC-UHFFFAOYSA-N
XLogP3.94
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 7165204
5-[5-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 71912339
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
5-[(3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 40563833
4-[(3S)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145849
4-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145869
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-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 6970629

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (CID 2916506) is 5-[5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is COc1ccc(C2=NN(C(=O)CCCC(=O)O)C(c3ccc(C)cc3)C2)cc1OC.
What is the InChIKey of 5-[5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The InChIKey is FHIWYPNDYDZZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-15-7-9-16(10-8-15)19-14-18(17-11-12-20(29-2)21(13-17)30-3)24-25(19)22(26)5-4-6-23(27)28/h7-13,19H,4-6,14H2,1-3H3,(H,27,28).
What are the key properties of 5-[5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
5-[5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid has a molecular weight of 410.47 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 2916506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).