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

C23H26N2O6 — CID 98723106

IUPAC5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
SMILESCOc1ccc(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3ccc(OC)cc3OC)C2)cc1
InChIInChI=1S/C23H26N2O6/c1-29-16-9-7-15(8-10-16)19-14-20(18-12-11-17(30-2)13-21(18)31-3)25(24-19)22(26)5-4-6-23(27)28/h7-13,20H,4-6,14H2,1-3H3,(H,27,28)/t20-/m1/s1
InChIKeyIPVWMXRZGVMOSG-HXUWFJFHSA-N
MW426.47 g/mol
LogP3.64
Rot. Bonds9

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

5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (PubChem CID 98723106) 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-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
PubChem CID98723106
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
SMILESCOc1ccc(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3ccc(OC)cc3OC)C2)cc1
InChIInChI=1S/C23H26N2O6/c1-29-16-9-7-15(8-10-16)19-14-20(18-12-11-17(30-2)13-21(18)31-3)25(24-19)22(26)5-4-6-23(27)28/h7-13,20H,4-6,14H2,1-3H3,(H,27,28)/t20-/m1/s1
InChIKeyIPVWMXRZGVMOSG-HXUWFJFHSA-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-[(3S)-3-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 1157080
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-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 99797590
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-[(3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 40563833
4-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 7121676
5-[3-(2-chloro-6-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 3568913
1-[(3R)-5-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 7126124
4-[(3S)-5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1039125
5-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 1312946
5-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 7058565

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (CID 98723106) is 5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is COc1ccc(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3ccc(OC)cc3OC)C2)cc1.
What is the InChIKey of 5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The InChIKey is IPVWMXRZGVMOSG-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-29-16-9-7-15(8-10-16)19-14-20(18-12-11-17(30-2)13-21(18)31-3)25(24-19)22(26)5-4-6-23(27)28/h7-13,20H,4-6,14H2,1-3H3,(H,27,28)/t20-/m1/s1.
What are the key properties of 5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(4-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-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 98723106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).