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

C22H23FN2O5 — CID 1145894

IUPAC5-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
SMILESCOc1ccc(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3ccc(F)cc3)C2)cc1OC
InChIInChI=1S/C22H23FN2O5/c1-29-19-11-8-15(12-20(19)30-2)17-13-18(14-6-9-16(23)10-7-14)25(24-17)21(26)4-3-5-22(27)28/h6-12,18H,3-5,13H2,1-2H3,(H,27,28)/t18-/m1/s1
InChIKeyZGBSFGYLPBIQHZ-GOSISDBHSA-N
MW414.43 g/mol
LogP3.78
Rot. Bonds8

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

5-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (PubChem CID 1145894) has the molecular formula C22H23FN2O5 and a molecular weight of 414.43 g/mol. Its IUPAC name is 5-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
PubChem CID1145894
Molecular FormulaC22H23FN2O5
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name5-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
SMILESCOc1ccc(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3ccc(F)cc3)C2)cc1OC
InChIInChI=1S/C22H23FN2O5/c1-29-19-11-8-15(12-20(19)30-2)17-13-18(14-6-9-16(23)10-7-14)25(24-17)21(26)4-3-5-22(27)28/h6-12,18H,3-5,13H2,1-2H3,(H,27,28)/t18-/m1/s1
InChIKeyZGBSFGYLPBIQHZ-GOSISDBHSA-N
XLogP3.78
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 2916506
5-[3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 3414772
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)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145849
5-[5-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 71912339
4-[(3S)-3-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145869
5-[(3R)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 6970629
2-[4-[2-carbamothioyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]-2-methoxyphenoxy]acetic acid
CID 16729231

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (CID 1145894) is 5-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is COc1ccc(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3ccc(F)cc3)C2)cc1OC.
What is the InChIKey of 5-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The InChIKey is ZGBSFGYLPBIQHZ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23FN2O5/c1-29-19-11-8-15(12-20(19)30-2)17-13-18(14-6-9-16(23)10-7-14)25(24-17)21(26)4-3-5-22(27)28/h6-12,18H,3-5,13H2,1-2H3,(H,27,28)/t18-/m1/s1.
What are the key properties of 5-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
5-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid has a molecular weight of 414.43 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 1145894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).