2-(3-chlorophenoxy)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C22H19ClN2O4 — CID 7818938

IUPAC2-(3-chlorophenoxy)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(=O)COc3cccc(Cl)c3)[C@H](c3ccco3)C2)cc1
InChIInChI=1S/C22H19ClN2O4/c1-27-17-9-7-15(8-10-17)19-13-20(21-6-3-11-28-21)25(24-19)22(26)14-29-18-5-2-4-16(23)12-18/h2-12,20H,13-14H2,1H3/t20-/m0/s1
InChIKeyCOZFDWCZYIXEBZ-FQEVSTJZSA-N
MW410.86 g/mol
LogP4.70
Rot. Bonds6

About 2-(3-chlorophenoxy)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-(3-chlorophenoxy)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 7818938) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID7818938
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Name2-(3-chlorophenoxy)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(=O)COc3cccc(Cl)c3)[C@H](c3ccco3)C2)cc1
InChIInChI=1S/C22H19ClN2O4/c1-27-17-9-7-15(8-10-17)19-13-20(21-6-3-11-28-21)25(24-19)22(26)14-29-18-5-2-4-16(23)12-18/h2-12,20H,13-14H2,1H3/t20-/m0/s1
InChIKeyCOZFDWCZYIXEBZ-FQEVSTJZSA-N
XLogP4.70
TPSA64.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methoxyphenoxy)ethanone
CID 7865713
2-(3-ethylphenoxy)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7917204
2-(3,4-difluorophenoxy)-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 18082635
2-(3,4-dimethylphenoxy)-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 18208234
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3-methylphenoxy)ethanone
CID 7788818
2-(4-acetylphenoxy)-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7763879
4-[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzamide
CID 7931449
2-[(E)-(4-chlorophenyl)methylideneamino]oxy-1-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 18281120
2-[2-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzonitrile
CID 7382536
1-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]pyrrolidin-2-one
CID 41271416
6-chloro-3-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 41209195
4-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6949623

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(3-chlorophenoxy)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 7818938) is 2-(3-chlorophenoxy)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(3-chlorophenoxy)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(3-chlorophenoxy)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(=O)COc3cccc(Cl)c3)[C@H](c3ccco3)C2)cc1.
What is the InChIKey of 2-(3-chlorophenoxy)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is COZFDWCZYIXEBZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c1-27-17-9-7-15(8-10-17)19-13-20(21-6-3-11-28-21)25(24-19)22(26)14-29-18-5-2-4-16(23)12-18/h2-12,20H,13-14H2,1H3/t20-/m0/s1.
What are the key properties of 2-(3-chlorophenoxy)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(3-chlorophenoxy)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 410.86 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 7818938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).