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

C23H26N2O6 — CID 99797590

IUPAC5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
SMILESCOc1ccc([C@H]2CC(c3ccccc3OC)=NN2C(=O)CCCC(=O)O)c(OC)c1
InChIInChI=1S/C23H26N2O6/c1-29-15-11-12-17(21(13-15)31-3)19-14-18(16-7-4-5-8-20(16)30-2)24-25(19)22(26)9-6-10-23(27)28/h4-5,7-8,11-13,19H,6,9-10,14H2,1-3H3,(H,27,28)/t19-/m1/s1
InChIKeyREXRGQQXAZHGPM-LJQANCHMSA-N
MW426.47 g/mol
LogP3.64
Rot. Bonds9

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

5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (PubChem CID 99797590) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is 5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
PubChem CID99797590
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
SMILESCOc1ccc([C@H]2CC(c3ccccc3OC)=NN2C(=O)CCCC(=O)O)c(OC)c1
InChIInChI=1S/C23H26N2O6/c1-29-15-11-12-17(21(13-15)31-3)19-14-18(16-7-4-5-8-20(16)30-2)24-25(19)22(26)9-6-10-23(27)28/h4-5,7-8,11-13,19H,6,9-10,14H2,1-3H3,(H,27,28)/t19-/m1/s1
InChIKeyREXRGQQXAZHGPM-LJQANCHMSA-N
XLogP3.64
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-(2,4-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 86819941
5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 98723106
5-[(3S)-3-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 1157080
5-[(3R)-5-(3,5-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 97286822
4-[3-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 2885924
5-[(3R)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 124890746
4-[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 132587451
1-[3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 42844870
2-(4-benzylpiperazin-1-yl)-1-[(3R)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228821
2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228820
5-[(3R)-5-(3,5-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 97286812
1-[(3R)-3-(2,5-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93228944

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (CID 99797590) is 5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is COc1ccc([C@H]2CC(c3ccccc3OC)=NN2C(=O)CCCC(=O)O)c(OC)c1.
What is the InChIKey of 5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The InChIKey is REXRGQQXAZHGPM-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-29-15-11-12-17(21(13-15)31-3)19-14-18(16-7-4-5-8-20(16)30-2)24-25(19)22(26)9-6-10-23(27)28/h4-5,7-8,11-13,19H,6,9-10,14H2,1-3H3,(H,27,28)/t19-/m1/s1.
What are the key properties of 5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid has a molecular weight of 426.47 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 99797590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).