[(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone

C21H18N2O2S — CID 7172770

IUPAC[(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
SMILESCc1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccccc3O)C2)cc1
InChIInChI=1S/C21H18N2O2S/c1-14-8-10-15(11-9-14)17-13-18(16-5-2-3-6-19(16)24)23(22-17)21(25)20-7-4-12-26-20/h2-12,18,24H,13H2,1H3/t18-/m1/s1
InChIKeyBFOMBLPFIDOMPL-GOSISDBHSA-N
MW362.45 g/mol
LogP4.75
Rot. Bonds3

About [(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone

[(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone (PubChem CID 7172770) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is [(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
PubChem CID7172770
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name[(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
SMILESCc1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccccc3O)C2)cc1
InChIInChI=1S/C21H18N2O2S/c1-14-8-10-15(11-9-14)17-13-18(16-5-2-3-6-19(16)24)23(22-17)21(25)20-7-4-12-26-20/h2-12,18,24H,13H2,1H3/t18-/m1/s1
InChIKeyBFOMBLPFIDOMPL-GOSISDBHSA-N
XLogP4.75
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

[3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 3760620
1-[(3S)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7172755
[(3R)-5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 951407
N-[4-[3-(2-methylphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 43834713
[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 2872434
1-[(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 7172762
[5-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 3734456
ethyl 2-[2-[(3R)-5-(4-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]acetate
CID 41092635
N-[4-[3-(2-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 4541031
[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 1217411
[(3R)-5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
CID 40622341
[(3R)-3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 97063985

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone (CID 7172770) is [(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone is Cc1ccc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccccc3O)C2)cc1.
What is the InChIKey of [(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The InChIKey is BFOMBLPFIDOMPL-GOSISDBHSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-14-8-10-15(11-9-14)17-13-18(16-5-2-3-6-19(16)24)23(22-17)21(25)20-7-4-12-26-20/h2-12,18,24H,13H2,1H3/t18-/m1/s1.
What are the key properties of [(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
[(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone has a molecular weight of 362.45 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 7172770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).