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

C21H24N2O2 — CID 135895421

IUPAC2-ethyl-1-[5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]butan-1-one
SMILESCCC(CC)C(=O)N1N=C(c2ccccc2O)CC1c1ccccc1
InChIInChI=1S/C21H24N2O2/c1-3-15(4-2)21(25)23-19(16-10-6-5-7-11-16)14-18(22-23)17-12-8-9-13-20(17)24/h5-13,15,19,24H,3-4,14H2,1-2H3
InChIKeyXJWXOIVMILAIKZ-UHFFFAOYSA-N
MW336.43 g/mol
LogP4.51
Rot. Bonds5

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

2-ethyl-1-[5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]butan-1-one (PubChem CID 135895421) has the molecular formula C21H24N2O2 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-ethyl-1-[5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]butan-1-one
PubChem CID135895421
Molecular FormulaC21H24N2O2
Molecular Weight336.43 g/mol
Exact Mass336.18
IUPAC Name2-ethyl-1-[5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]butan-1-one
SMILESCCC(CC)C(=O)N1N=C(c2ccccc2O)CC1c1ccccc1
InChIInChI=1S/C21H24N2O2/c1-3-15(4-2)21(25)23-19(16-10-6-5-7-11-16)14-18(22-23)17-12-8-9-13-20(17)24/h5-13,15,19,24H,3-4,14H2,1-2H3
InChIKeyXJWXOIVMILAIKZ-UHFFFAOYSA-N
XLogP4.51
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
2-ethyl-1-[(3S)-3-(furan-2-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]butan-1-one
CID 135958768
(2-chlorophenyl)-[(3S)-5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 136790920
1-[(3S)-5-(2-hydroxyphenyl)-3-pyridin-4-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 137122914
(E)-1-[(3S)-5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 1405659
1-(5-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 53317051
[(3S)-3-(4-bromophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1399287
2-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenol
CID 135772224
[(3S)-3-(4-bromophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone
CID 136822558
[(3R)-3-(4-bromophenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(4-methylphenyl)methanone
CID 136822559
[(3R)-3-(4-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 135556951

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]butan-1-one (CID 135895421) is 2-ethyl-1-[5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]butan-1-one is CCC(CC)C(=O)N1N=C(c2ccccc2O)CC1c1ccccc1.
What is the InChIKey of 2-ethyl-1-[5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]butan-1-one?
The InChIKey is XJWXOIVMILAIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-3-15(4-2)21(25)23-19(16-10-6-5-7-11-16)14-18(22-23)17-12-8-9-13-20(17)24/h5-13,15,19,24H,3-4,14H2,1-2H3.
What are the key properties of 2-ethyl-1-[5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]butan-1-one?
2-ethyl-1-[5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]butan-1-one has a molecular weight of 336.43 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[5-(2-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]butan-1-one is sourced from PubChem (CID 135895421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).