5-[(3S)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate

C22H23N2O3- — CID 7158126

IUPAC5-[(3S)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
SMILESCCc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCCC(=O)[O-])cc1
InChIInChI=1S/C22H24N2O3/c1-2-16-11-13-18(14-12-16)20-15-19(17-7-4-3-5-8-17)23-24(20)21(25)9-6-10-22(26)27/h3-5,7-8,11-14,20H,2,6,9-10,15H2,1H3,(H,26,27)/p-1/t20-/m0/s1
InChIKeyZLKLJIPSAHOWBA-FQEVSTJZSA-M
MW363.44 g/mol
LogP2.85
Rot. Bonds7

About 5-[(3S)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate

5-[(3S)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate (PubChem CID 7158126) has the molecular formula C22H23N2O3- and a molecular weight of 363.44 g/mol. Its IUPAC name is 5-[(3S)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Name5-[(3S)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
PubChem CID7158126
Molecular FormulaC22H23N2O3-
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name5-[(3S)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
SMILESCCc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCCC(=O)[O-])cc1
InChIInChI=1S/C22H24N2O3/c1-2-16-11-13-18(14-12-16)20-15-19(17-7-4-3-5-8-17)23-24(20)21(25)9-6-10-22(26)27/h3-5,7-8,11-14,20H,2,6,9-10,15H2,1H3,(H,26,27)/p-1/t20-/m0/s1
InChIKeyZLKLJIPSAHOWBA-FQEVSTJZSA-M
XLogP2.85
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3R)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 7158129
5-[(3R)-5-(4-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 124890623
5-[(3R)-5-(3-ethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 100655131
4-[(3R)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 7058514
5-[(3R)-5-(3,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 6970629
5-[(3R)-5-(3,4-dimethoxyphenyl)-3-(4-ethylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 7165204
4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 846205
4-[(3S)-3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97081430
1-[(3S)-3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1211650
5-[(3S)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 7058553
5-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 7058524
4-[3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3712844

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate?
The IUPAC name of 5-[(3S)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate (CID 7158126) is 5-[(3S)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate.
What is the SMILES notation for 5-[(3S)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate?
The canonical SMILES for 5-[(3S)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate is CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCCC(=O)[O-])cc1.
What is the InChIKey of 5-[(3S)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate?
The InChIKey is ZLKLJIPSAHOWBA-FQEVSTJZSA-M. The full InChI is InChI=1S/C22H24N2O3/c1-2-16-11-13-18(14-12-16)20-15-19(17-7-4-3-5-8-17)23-24(20)21(25)9-6-10-22(26)27/h3-5,7-8,11-14,20H,2,6,9-10,15H2,1H3,(H,26,27)/p-1/t20-/m0/s1.
What are the key properties of 5-[(3S)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate?
5-[(3S)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate has a molecular weight of 363.44 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(4-ethylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 7158126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).