2-ethyl-1-[(3S)-3-(furan-2-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one

C19H22N2O3 — CID 135958768

IUPAC2-ethyl-1-[(3S)-3-(furan-2-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one
SMILESCCC(CC)C(=O)N1N=C(c2ccccc2O)C[C@H]1c1ccco1
InChIInChI=1S/C19H22N2O3/c1-3-13(4-2)19(23)21-16(18-10-7-11-24-18)12-15(20-21)14-8-5-6-9-17(14)22/h5-11,13,16,22H,3-4,12H2,1-2H3/t16-/m0/s1
InChIKeyMLMTWWKOUMWZTQ-INIZCTEOSA-N
MW326.40 g/mol
LogP4.10
Rot. Bonds5

About 2-ethyl-1-[(3S)-3-(furan-2-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one

2-ethyl-1-[(3S)-3-(furan-2-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one (PubChem CID 135958768) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-ethyl-1-[(3S)-3-(furan-2-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[(3S)-3-(furan-2-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one
PubChem CID135958768
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name2-ethyl-1-[(3S)-3-(furan-2-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one
SMILESCCC(CC)C(=O)N1N=C(c2ccccc2O)C[C@H]1c1ccco1
InChIInChI=1S/C19H22N2O3/c1-3-13(4-2)19(23)21-16(18-10-7-11-24-18)12-15(20-21)14-8-5-6-9-17(14)22/h5-11,13,16,22H,3-4,12H2,1-2H3/t16-/m0/s1
InChIKeyMLMTWWKOUMWZTQ-INIZCTEOSA-N
XLogP4.10
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Related Compounds

bis(1-[3-(furan-2-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone);manganese
CID 135548281
2-ethyl-1-[5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]butan-1-one
CID 135895421
2-ethyl-1-[(3R)-5-(2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one
CID 135958769
2-ethyl-1-[(3R)-5-(2-hydroxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one
CID 136677544
N-[4-[2-(2-ethylbutanoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 20851872
N-[2-[(3R)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 40819623
2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoindole-1,3-dione
CID 7960044
1-[(3S)-3-(furan-2-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 135816859
[(3R)-3-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 135556951
furan-2-yl-[(3R)-5-(2-hydroxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 135556947
[(3S)-3-(furan-2-yl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-(2-methylphenyl)methanone
CID 7460424
[(3S)-3-(3-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 136748592

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(3S)-3-(furan-2-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[(3S)-3-(furan-2-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one (CID 135958768) is 2-ethyl-1-[(3S)-3-(furan-2-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[(3S)-3-(furan-2-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[(3S)-3-(furan-2-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one is CCC(CC)C(=O)N1N=C(c2ccccc2O)C[C@H]1c1ccco1.
What is the InChIKey of 2-ethyl-1-[(3S)-3-(furan-2-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one?
The InChIKey is MLMTWWKOUMWZTQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-3-13(4-2)19(23)21-16(18-10-7-11-24-18)12-15(20-21)14-8-5-6-9-17(14)22/h5-11,13,16,22H,3-4,12H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-ethyl-1-[(3S)-3-(furan-2-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one?
2-ethyl-1-[(3S)-3-(furan-2-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one has a molecular weight of 326.40 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(3S)-3-(furan-2-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one is sourced from PubChem (CID 135958768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).