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

C22H24N2O6 — CID 7126118

IUPAC4-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCOc1ccc([C@H]2CC(c3ccc(OC)c(OC)c3)=NN2C(=O)CCC(=O)O)cc1
InChIInChI=1S/C22H24N2O6/c1-28-16-7-4-14(5-8-16)18-13-17(23-24(18)21(25)10-11-22(26)27)15-6-9-19(29-2)20(12-15)30-3/h4-9,12,18H,10-11,13H2,1-3H3,(H,26,27)/t18-/m1/s1
InChIKeyCKULKANOCVZWHY-GOSISDBHSA-N
MW412.44 g/mol
LogP3.25
Rot. Bonds8

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

4-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 7126118) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is 4-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID7126118
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name4-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCOc1ccc([C@H]2CC(c3ccc(OC)c(OC)c3)=NN2C(=O)CCC(=O)O)cc1
InChIInChI=1S/C22H24N2O6/c1-28-16-7-4-14(5-8-16)18-13-17(23-24(18)21(25)10-11-22(26)27)15-6-9-19(29-2)20(12-15)30-3/h4-9,12,18H,10-11,13H2,1-3H3,(H,26,27)/t18-/m1/s1
InChIKeyCKULKANOCVZWHY-GOSISDBHSA-N
XLogP3.25
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3S)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145872
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
4-[(3S)-3-(3,4-dimethoxyphenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97286845
5-[5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 2916506
4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091
4-[5-(3,4-dimethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 16877097
4-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1039093
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
4-[(3R)-5-(2,5-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 100766507
5-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 7165204

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 7126118) is 4-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is COc1ccc([C@H]2CC(c3ccc(OC)c(OC)c3)=NN2C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is CKULKANOCVZWHY-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-28-16-7-4-14(5-8-16)18-13-17(23-24(18)21(25)10-11-22(26)27)15-6-9-19(29-2)20(12-15)30-3/h4-9,12,18H,10-11,13H2,1-3H3,(H,26,27)/t18-/m1/s1.
What are the key properties of 4-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 412.44 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 7126118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).