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

C18H18N2O3 — CID 8721763

IUPAC1-[(3S)-3-(3-hydroxy-4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc([C@@H]2CC(c3ccccc3)=NN2C(C)=O)cc1O
InChIInChI=1S/C18H18N2O3/c1-12(21)20-16(14-8-9-18(23-2)17(22)10-14)11-15(19-20)13-6-4-3-5-7-13/h3-10,16,22H,11H2,1-2H3/t16-/m0/s1
InChIKeyYGBZTMKSARKUDZ-INIZCTEOSA-N
MW310.35 g/mol
LogP3.10
Rot. Bonds3

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

1-[(3S)-3-(3-hydroxy-4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 8721763) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-[(3S)-3-(3-hydroxy-4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(3-hydroxy-4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID8721763
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name1-[(3S)-3-(3-hydroxy-4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc([C@@H]2CC(c3ccccc3)=NN2C(C)=O)cc1O
InChIInChI=1S/C18H18N2O3/c1-12(21)20-16(14-8-9-18(23-2)17(22)10-14)11-15(19-20)13-6-4-3-5-7-13/h3-10,16,22H,11H2,1-2H3/t16-/m0/s1
InChIKeyYGBZTMKSARKUDZ-INIZCTEOSA-N
XLogP3.10
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-(3-hydroxy-4-methoxyphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 100670398
1-[5-(2,4-dimethoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 75457485
1-[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 1145843
1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172784
2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 66488358
1-[(3S)-5-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 8007191
1-[5-(4-chlorophenyl)-3-(4-methoxy-3-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71722284
1-[(3R)-3-(3,4-dimethoxyphenyl)-5-(2-hydroxynaphthalen-1-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 136690179
1-[(3S)-5-(4-hydroxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 901843
1-[(3S)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 879557
N-[4-[3-(3-hydroxy-4-methoxyphenyl)-2-(pyridine-4-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 71079274
1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 71552539

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(3-hydroxy-4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3S)-3-(3-hydroxy-4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 8721763) is 1-[(3S)-3-(3-hydroxy-4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(3-hydroxy-4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-(3-hydroxy-4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(C)=O)cc1O.
What is the InChIKey of 1-[(3S)-3-(3-hydroxy-4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is YGBZTMKSARKUDZ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-12(21)20-16(14-8-9-18(23-2)17(22)10-14)11-15(19-20)13-6-4-3-5-7-13/h3-10,16,22H,11H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-(3-hydroxy-4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3S)-3-(3-hydroxy-4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 310.35 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(3-hydroxy-4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 8721763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).