2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-1-phenylethanol

C15H19N3O3 — CID 66024160

IUPAC2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-1-phenylethanol
SMILESCc1nn(C(C)C)c(CC(O)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O3/c1-10(2)17-13(15(18(20)21)11(3)16-17)9-14(19)12-7-5-4-6-8-12/h4-8,10,14,19H,9H2,1-3H3
InChIKeyXEOJDTQCNRSBDB-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.96
Rot. Bonds5

About 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-1-phenylethanol

2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-1-phenylethanol (PubChem CID 66024160) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-1-phenylethanol.

Molecular Properties

Compound Name2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-1-phenylethanol
PubChem CID66024160
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-1-phenylethanol
SMILESCc1nn(C(C)C)c(CC(O)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O3/c1-10(2)17-13(15(18(20)21)11(3)16-17)9-14(19)12-7-5-4-6-8-12/h4-8,10,14,19H,9H2,1-3H3
InChIKeyXEOJDTQCNRSBDB-UHFFFAOYSA-N
XLogP2.96
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.96
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

(1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol
CID 40808608
N-ethyl-3,3-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine
CID 66025924
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-1-phenylethanol
CID 66013564
2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylphenol
CID 66027186
N-ethyl-1-methoxy-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)propan-2-amine
CID 66024588
[(1R)-1-phenylethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869238
2-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetic acid
CID 66029632
2-(3,5-dinitrophenyl)-1-phenylethanol
CID 88671107
4-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pentan-2-ol
CID 66023937
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-(4-phenylphenyl)ethanol
CID 133477133
methyl 2-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoate
CID 66113787
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 130500598

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-1-phenylethanol?
The IUPAC name of 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-1-phenylethanol (CID 66024160) is 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-1-phenylethanol.
What is the SMILES notation for 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-1-phenylethanol?
The canonical SMILES for 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-1-phenylethanol is Cc1nn(C(C)C)c(CC(O)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-1-phenylethanol?
The InChIKey is XEOJDTQCNRSBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-10(2)17-13(15(18(20)21)11(3)16-17)9-14(19)12-7-5-4-6-8-12/h4-8,10,14,19H,9H2,1-3H3.
What are the key properties of 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-1-phenylethanol?
2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-1-phenylethanol has a molecular weight of 289.34 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-1-phenylethanol is sourced from PubChem (CID 66024160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).