1-[(3R)-5-(1-hydroxynaphthalen-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C19H16N2O2S — CID 136690181

IUPAC1-[(3R)-5-(1-hydroxynaphthalen-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc3ccccc3c2O)C[C@@H]1c1cccs1
InChIInChI=1S/C19H16N2O2S/c1-12(22)21-17(18-7-4-10-24-18)11-16(20-21)15-9-8-13-5-2-3-6-14(13)19(15)23/h2-10,17,23H,11H2,1H3/t17-/m1/s1
InChIKeyQVGCZUSFVHLBCB-QGZVFWFLSA-N
MW336.42 g/mol
LogP4.30
Rot. Bonds2

About 1-[(3R)-5-(1-hydroxynaphthalen-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

1-[(3R)-5-(1-hydroxynaphthalen-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 136690181) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 1-[(3R)-5-(1-hydroxynaphthalen-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-5-(1-hydroxynaphthalen-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID136690181
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name1-[(3R)-5-(1-hydroxynaphthalen-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc3ccccc3c2O)C[C@@H]1c1cccs1
InChIInChI=1S/C19H16N2O2S/c1-12(22)21-17(18-7-4-10-24-18)11-16(20-21)15-9-8-13-5-2-3-6-14(13)19(15)23/h2-10,17,23H,11H2,1H3/t17-/m1/s1
InChIKeyQVGCZUSFVHLBCB-QGZVFWFLSA-N
XLogP4.30
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.30
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

1-(3-thiophen-2-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 47087854
1-(3-anthracen-9-yl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 132961945
1-[(3R)-5-(2,5-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 124890632
1-(5-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 53317051
1-(5-pyridin-3-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 13205628
3-[2-(5-naphthalen-1-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 66488828
N-[3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 40819667
1-[5-(1,3-benzodioxol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 45133655
3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one
CID 136915115
4-[(3R)-5-[2-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 40921295
1-[5-(2-benzoyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 171355342
[2-[(3S)-2-acetyl-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-yl] acetate
CID 40806082

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-(1-hydroxynaphthalen-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3R)-5-(1-hydroxynaphthalen-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 136690181) is 1-[(3R)-5-(1-hydroxynaphthalen-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3R)-5-(1-hydroxynaphthalen-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3R)-5-(1-hydroxynaphthalen-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc3ccccc3c2O)C[C@@H]1c1cccs1.
What is the InChIKey of 1-[(3R)-5-(1-hydroxynaphthalen-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is QVGCZUSFVHLBCB-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-12(22)21-17(18-7-4-10-24-18)11-16(20-21)15-9-8-13-5-2-3-6-14(13)19(15)23/h2-10,17,23H,11H2,1H3/t17-/m1/s1.
What are the key properties of 1-[(3R)-5-(1-hydroxynaphthalen-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3R)-5-(1-hydroxynaphthalen-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 336.42 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-(1-hydroxynaphthalen-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 136690181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).