1-[(3S)-3-(2-hydroxy-4-methoxy-5-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C16H15N3O5S — CID 124885826

IUPAC1-[(3S)-3-(2-hydroxy-4-methoxy-5-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1cc(O)c([C@@H]2CC(c3cccs3)=NN2C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O5S/c1-9(20)18-12(7-11(17-18)16-4-3-5-25-16)10-6-13(19(22)23)15(24-2)8-14(10)21/h3-6,8,12,21H,7H2,1-2H3/t12-/m0/s1
InChIKeyIZCZERPXNZKXEL-LBPRGKRZSA-N
MW361.38 g/mol
LogP3.07
Rot. Bonds4

About 1-[(3S)-3-(2-hydroxy-4-methoxy-5-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

1-[(3S)-3-(2-hydroxy-4-methoxy-5-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 124885826) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is 1-[(3S)-3-(2-hydroxy-4-methoxy-5-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(2-hydroxy-4-methoxy-5-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID124885826
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name1-[(3S)-3-(2-hydroxy-4-methoxy-5-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1cc(O)c([C@@H]2CC(c3cccs3)=NN2C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O5S/c1-9(20)18-12(7-11(17-18)16-4-3-5-25-16)10-6-13(19(22)23)15(24-2)8-14(10)21/h3-6,8,12,21H,7H2,1-2H3/t12-/m0/s1
InChIKeyIZCZERPXNZKXEL-LBPRGKRZSA-N
XLogP3.07
TPSA105.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 7099519
1-[(3R)-3-(2-chloro-8-methoxyquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 99796353
5-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoate
CID 7470962
4-nitro-2-[(3S)-2-propanoyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]phenolate
CID 7150539
1-(3-anthracen-9-yl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 132961945
1-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[methyl-[(2-nitrophenyl)methyl]amino]ethanone
CID 46405892
[(3R)-3-(2-hydroxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 7393554
[(3R)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1293286
1-[5-(3,5-dimethoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 86820212
1-[(3R)-5-(2,5-dimethoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 124890632
(4-methoxyphenyl)-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone
CID 16660422
[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopropanecarboxylate
CID 7873201

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(2-hydroxy-4-methoxy-5-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3S)-3-(2-hydroxy-4-methoxy-5-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 124885826) is 1-[(3S)-3-(2-hydroxy-4-methoxy-5-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(2-hydroxy-4-methoxy-5-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-(2-hydroxy-4-methoxy-5-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is COc1cc(O)c([C@@H]2CC(c3cccs3)=NN2C(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(3S)-3-(2-hydroxy-4-methoxy-5-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is IZCZERPXNZKXEL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15N3O5S/c1-9(20)18-12(7-11(17-18)16-4-3-5-25-16)10-6-13(19(22)23)15(24-2)8-14(10)21/h3-6,8,12,21H,7H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-(2-hydroxy-4-methoxy-5-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3S)-3-(2-hydroxy-4-methoxy-5-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 361.38 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(2-hydroxy-4-methoxy-5-nitrophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 124885826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).