(1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol

C13H15N3O3 — CID 40808608

IUPAC(1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol
SMILESCc1nn(C[C@@H](O)c2ccccc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3/c1-9-13(16(18)19)10(2)15(14-9)8-12(17)11-6-4-3-5-7-11/h3-7,12,17H,8H2,1-2H3/t12-/m1/s1
InChIKeyODMVVKWVGOHHNW-GFCCVEGCSA-N
MW261.28 g/mol
LogP2.14
Rot. Bonds4

About (1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol

(1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol (PubChem CID 40808608) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol
PubChem CID40808608
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol
SMILESCc1nn(C[C@@H](O)c2ccccc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3/c1-9-13(16(18)19)10(2)15(14-9)8-12(17)11-6-4-3-5-7-11/h3-7,12,17H,8H2,1-2H3/t12-/m1/s1
InChIKeyODMVVKWVGOHHNW-GFCCVEGCSA-N
XLogP2.14
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 60878381
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,1-diphenylpropan-2-yl)acetamide
CID 134054935
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-1-phenylethanol
CID 66013564
[(1R)-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869238
[(1R)-2-oxo-1,2-diphenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869203
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3-diphenylpropyl)acetamide
CID 2563974
2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 64581687
2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-1-phenylethanol
CID 66024160
1-(3-bromo-2-methylpropyl)-3,5-dimethyl-4-nitropyrazole
CID 64996121
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine
CID 102689139
1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-naphthalen-2-yloxypropan-2-ol
CID 24593024
3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole
CID 9453009

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol?
The IUPAC name of (1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol (CID 40808608) is (1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol.
What is the SMILES notation for (1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol?
The canonical SMILES for (1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol is Cc1nn(C[C@@H](O)c2ccccc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of (1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol?
The InChIKey is ODMVVKWVGOHHNW-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9-13(16(18)19)10(2)15(14-9)8-12(17)11-6-4-3-5-7-11/h3-7,12,17H,8H2,1-2H3/t12-/m1/s1.
What are the key properties of (1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol?
(1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol has a molecular weight of 261.28 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol is sourced from PubChem (CID 40808608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).