5-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate

C23H25N2O5- — CID 7058565

IUPAC5-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
SMILESCOc1ccc(OC)c([C@@H]2CC(c3ccc(C)cc3)=NN2C(=O)CCCC(=O)[O-])c1
InChIInChI=1S/C23H26N2O5/c1-15-7-9-16(10-8-15)19-14-20(18-13-17(29-2)11-12-21(18)30-3)25(24-19)22(26)5-4-6-23(27)28/h7-13,20H,4-6,14H2,1-3H3,(H,27,28)/p-1/t20-/m0/s1
InChIKeyQWOGXVWZEPZNIX-FQEVSTJZSA-M
MW409.46 g/mol
LogP2.61
Rot. Bonds8

About 5-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate

5-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate (PubChem CID 7058565) has the molecular formula C23H25N2O5- and a molecular weight of 409.46 g/mol. Its IUPAC name is 5-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Name5-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
PubChem CID7058565
Molecular FormulaC23H25N2O5-
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name5-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
SMILESCOc1ccc(OC)c([C@@H]2CC(c3ccc(C)cc3)=NN2C(=O)CCCC(=O)[O-])c1
InChIInChI=1S/C23H26N2O5/c1-15-7-9-16(10-8-15)19-14-20(18-13-17(29-2)11-12-21(18)30-3)25(24-19)22(26)5-4-6-23(27)28/h7-13,20H,4-6,14H2,1-3H3,(H,27,28)/p-1/t20-/m0/s1
InChIKeyQWOGXVWZEPZNIX-FQEVSTJZSA-M
XLogP2.61
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3S)-5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1039125
5-[(3R)-3-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 98723106
N-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylacetamide
CID 93130580
5-[(3S)-3-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 1157080
2-(4-benzylpiperazin-1-yl)-1-[3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46031024
5-[(3S)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 7058553
5-[(3R)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 6970629
5-[(3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 40563833
1-[3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methoxyethylamino)ethanone
CID 42817328
5-[3-(2-chloro-6-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 3568913
3-tert-butyl-1-[2-[3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methylurea
CID 42817596
5-[(3R)-5-(3,5-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 97286822

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate?
The IUPAC name of 5-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate (CID 7058565) is 5-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate.
What is the SMILES notation for 5-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate?
The canonical SMILES for 5-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate is COc1ccc(OC)c([C@@H]2CC(c3ccc(C)cc3)=NN2C(=O)CCCC(=O)[O-])c1.
What is the InChIKey of 5-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate?
The InChIKey is QWOGXVWZEPZNIX-FQEVSTJZSA-M. The full InChI is InChI=1S/C23H26N2O5/c1-15-7-9-16(10-8-15)19-14-20(18-13-17(29-2)11-12-21(18)30-3)25(24-19)22(26)5-4-6-23(27)28/h7-13,20H,4-6,14H2,1-3H3,(H,27,28)/p-1/t20-/m0/s1.
What are the key properties of 5-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate?
5-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate has a molecular weight of 409.46 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 7058565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).