5-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate

C22H21N2O5- — CID 74479960

IUPAC5-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
SMILESCc1ccc(C2=NN(C(=O)CCCC(=O)[O-])C(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C22H22N2O5/c1-14-5-7-15(8-6-14)17-12-18(16-9-10-19-20(11-16)29-13-28-19)24(23-17)21(25)3-2-4-22(26)27/h5-11,18H,2-4,12-13H2,1H3,(H,26,27)/p-1
InChIKeyLJDMFQZNRGJEDC-UHFFFAOYSA-M
MW393.42 g/mol
LogP2.32
Rot. Bonds6

About 5-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate

5-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate (PubChem CID 74479960) has the molecular formula C22H21N2O5- and a molecular weight of 393.42 g/mol. Its IUPAC name is 5-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Name5-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
PubChem CID74479960
Molecular FormulaC22H21N2O5-
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name5-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
SMILESCc1ccc(C2=NN(C(=O)CCCC(=O)[O-])C(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C22H22N2O5/c1-14-5-7-15(8-6-14)17-12-18(16-9-10-19-20(11-16)29-13-28-19)24(23-17)21(25)3-2-4-22(26)27/h5-11,18H,2-4,12-13H2,1H3,(H,26,27)/p-1
InChIKeyLJDMFQZNRGJEDC-UHFFFAOYSA-M
XLogP2.32
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6982601
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone
CID 93228999
5-[(3S)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 7058553
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 26975331
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 93227291
4-[5-[4-(1,3-benzodioxol-5-yl)phenyl]-3-(2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 170949022
1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 46031045
1-[(3R)-5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 96541933
1-[5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71852133
5-[(3S)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 7158126
4-[5-(1,3-benzodioxol-5-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 47093538
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93228961

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate?
The IUPAC name of 5-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate (CID 74479960) is 5-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate.
What is the SMILES notation for 5-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate?
The canonical SMILES for 5-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate is Cc1ccc(C2=NN(C(=O)CCCC(=O)[O-])C(c3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of 5-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate?
The InChIKey is LJDMFQZNRGJEDC-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22N2O5/c1-14-5-7-15(8-6-14)17-12-18(16-9-10-19-20(11-16)29-13-28-19)24(23-17)21(25)3-2-4-22(26)27/h5-11,18H,2-4,12-13H2,1H3,(H,26,27)/p-1.
What are the key properties of 5-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate?
5-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate has a molecular weight of 393.42 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 74479960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).