[4-[5-(4-chlorophenyl)-3-ethyl-3,4-dihydropyrazol-2-yl]-5-oxo-2-phenyl-2H-furan-3-yl] acetate

C23H21ClN2O4 — CID 149327771

IUPAC[4-[5-(4-chlorophenyl)-3-ethyl-3,4-dihydropyrazol-2-yl]-5-oxo-2-phenyl-2H-furan-3-yl] acetate
SMILESCCC1CC(c2ccc(Cl)cc2)=NN1C1=C(OC(C)=O)C(c2ccccc2)OC1=O
InChIInChI=1S/C23H21ClN2O4/c1-3-18-13-19(15-9-11-17(24)12-10-15)25-26(18)20-22(29-14(2)27)21(30-23(20)28)16-7-5-4-6-8-16/h4-12,18,21H,3,13H2,1-2H3
InChIKeyYBSHQQNFTBXLIK-UHFFFAOYSA-N
MW424.88 g/mol
LogP4.60
Rot. Bonds5

About [4-[5-(4-chlorophenyl)-3-ethyl-3,4-dihydropyrazol-2-yl]-5-oxo-2-phenyl-2H-furan-3-yl] acetate

[4-[5-(4-chlorophenyl)-3-ethyl-3,4-dihydropyrazol-2-yl]-5-oxo-2-phenyl-2H-furan-3-yl] acetate (PubChem CID 149327771) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is [4-[5-(4-chlorophenyl)-3-ethyl-3,4-dihydropyrazol-2-yl]-5-oxo-2-phenyl-2H-furan-3-yl] acetate.

Molecular Properties

Compound Name[4-[5-(4-chlorophenyl)-3-ethyl-3,4-dihydropyrazol-2-yl]-5-oxo-2-phenyl-2H-furan-3-yl] acetate
PubChem CID149327771
Molecular FormulaC23H21ClN2O4
Molecular Weight424.88 g/mol
Exact Mass424.12
IUPAC Name[4-[5-(4-chlorophenyl)-3-ethyl-3,4-dihydropyrazol-2-yl]-5-oxo-2-phenyl-2H-furan-3-yl] acetate
SMILESCCC1CC(c2ccc(Cl)cc2)=NN1C1=C(OC(C)=O)C(c2ccccc2)OC1=O
InChIInChI=1S/C23H21ClN2O4/c1-3-18-13-19(15-9-11-17(24)12-10-15)25-26(18)20-22(29-14(2)27)21(30-23(20)28)16-7-5-4-6-8-16/h4-12,18,21H,3,13H2,1-2H3
InChIKeyYBSHQQNFTBXLIK-UHFFFAOYSA-N
XLogP4.60
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 14741508
[4-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenyl] acetate
CID 7065243
N-[4-[(3S)-5-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenyl]acetamide
CID 40539104
acetyl acetate;4-(4-chloro-2,6-dimethylphenyl)-3-hydroxy-2-phenyl-2H-furan-5-one;[4-(4-chloro-2,6-dimethylphenyl)-5-oxo-2-phenyl-2H-furan-3-yl] acetate
CID 158913009
[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] acetate
CID 163544555
(3S)-5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 101242618
6-(4-chlorophenyl)-2-pent-1-ynyl-4-phenyl-4,5-dihydropyridazin-3-one
CID 142633138
(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7065390
2-[(5R)-2-[(3S)-5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-methylphenyl)acetamide
CID 92704503
N-(4-chlorophenyl)-2-[(5R)-2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 28984704
5-(4-chlorophenyl)-2-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazole
CID 3770049
ethyl 2-[(3R)-3,5-bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazole-4-carboxylate
CID 92525197

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-chlorophenyl)-3-ethyl-3,4-dihydropyrazol-2-yl]-5-oxo-2-phenyl-2H-furan-3-yl] acetate?
The IUPAC name of [4-[5-(4-chlorophenyl)-3-ethyl-3,4-dihydropyrazol-2-yl]-5-oxo-2-phenyl-2H-furan-3-yl] acetate (CID 149327771) is [4-[5-(4-chlorophenyl)-3-ethyl-3,4-dihydropyrazol-2-yl]-5-oxo-2-phenyl-2H-furan-3-yl] acetate.
What is the SMILES notation for [4-[5-(4-chlorophenyl)-3-ethyl-3,4-dihydropyrazol-2-yl]-5-oxo-2-phenyl-2H-furan-3-yl] acetate?
The canonical SMILES for [4-[5-(4-chlorophenyl)-3-ethyl-3,4-dihydropyrazol-2-yl]-5-oxo-2-phenyl-2H-furan-3-yl] acetate is CCC1CC(c2ccc(Cl)cc2)=NN1C1=C(OC(C)=O)C(c2ccccc2)OC1=O.
What is the InChIKey of [4-[5-(4-chlorophenyl)-3-ethyl-3,4-dihydropyrazol-2-yl]-5-oxo-2-phenyl-2H-furan-3-yl] acetate?
The InChIKey is YBSHQQNFTBXLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c1-3-18-13-19(15-9-11-17(24)12-10-15)25-26(18)20-22(29-14(2)27)21(30-23(20)28)16-7-5-4-6-8-16/h4-12,18,21H,3,13H2,1-2H3.
What are the key properties of [4-[5-(4-chlorophenyl)-3-ethyl-3,4-dihydropyrazol-2-yl]-5-oxo-2-phenyl-2H-furan-3-yl] acetate?
[4-[5-(4-chlorophenyl)-3-ethyl-3,4-dihydropyrazol-2-yl]-5-oxo-2-phenyl-2H-furan-3-yl] acetate has a molecular weight of 424.88 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-chlorophenyl)-3-ethyl-3,4-dihydropyrazol-2-yl]-5-oxo-2-phenyl-2H-furan-3-yl] acetate is sourced from PubChem (CID 149327771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).