3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-hydroxy-5-methylphenyl)propan-1-one

C15H17N3O4 — CID 12024872

IUPAC3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-hydroxy-5-methylphenyl)propan-1-one
SMILESCc1ccc(O)c(C(=O)CCn2nc(C)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C15H17N3O4/c1-9-4-5-13(19)12(8-9)14(20)6-7-17-11(3)15(18(21)22)10(2)16-17/h4-5,8,19H,6-7H2,1-3H3
InChIKeyXINYOTBAQCKYHF-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.70
Rot. Bonds5

About 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-hydroxy-5-methylphenyl)propan-1-one

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-hydroxy-5-methylphenyl)propan-1-one (PubChem CID 12024872) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-hydroxy-5-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-hydroxy-5-methylphenyl)propan-1-one
PubChem CID12024872
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-hydroxy-5-methylphenyl)propan-1-one
SMILESCc1ccc(O)c(C(=O)CCn2nc(C)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C15H17N3O4/c1-9-4-5-13(19)12(8-9)14(20)6-7-17-11(3)15(18(21)22)10(2)16-17/h4-5,8,19H,6-7H2,1-3H3
InChIKeyXINYOTBAQCKYHF-UHFFFAOYSA-N
XLogP2.70
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 4137846
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 19557792
N-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 167904761
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19557948
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
3-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl-ethylamino]propanoic acid
CID 119191397
N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557685
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]propanamide
CID 19557809
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-hydroxyphenyl)propyl]propanamide
CID 56792528
1-(2-hydroxy-5-methylphenyl)butan-1-one
CID 4119461
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methylpyrazol-3-yl)methyl]propanamide
CID 19557805
5-(3,5-dimethyl-4-nitropyrazol-1-yl)pentanehydrazide
CID 63577216

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-hydroxy-5-methylphenyl)propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-hydroxy-5-methylphenyl)propan-1-one (CID 12024872) is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-hydroxy-5-methylphenyl)propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-hydroxy-5-methylphenyl)propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-hydroxy-5-methylphenyl)propan-1-one is Cc1ccc(O)c(C(=O)CCn2nc(C)c([N+](=O)[O-])c2C)c1.
What is the InChIKey of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-hydroxy-5-methylphenyl)propan-1-one?
The InChIKey is XINYOTBAQCKYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-9-4-5-13(19)12(8-9)14(20)6-7-17-11(3)15(18(21)22)10(2)16-17/h4-5,8,19H,6-7H2,1-3H3.
What are the key properties of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-hydroxy-5-methylphenyl)propan-1-one?
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-hydroxy-5-methylphenyl)propan-1-one has a molecular weight of 303.32 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-hydroxy-5-methylphenyl)propan-1-one is sourced from PubChem (CID 12024872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).