1-(4-methyl-3-nitropyrazol-1-yl)-3-naphthalen-2-ylpropan-2-ol

C17H17N3O3 — CID 122146005

IUPAC1-(4-methyl-3-nitropyrazol-1-yl)-3-naphthalen-2-ylpropan-2-ol
SMILESCc1cn(CC(O)Cc2ccc3ccccc3c2)nc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O3/c1-12-10-19(18-17(12)20(22)23)11-16(21)9-13-6-7-14-4-2-3-5-15(14)8-13/h2-8,10,16,21H,9,11H2,1H3
InChIKeyPCDOFUZQDVXPQS-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.86
Rot. Bonds5

About 1-(4-methyl-3-nitropyrazol-1-yl)-3-naphthalen-2-ylpropan-2-ol

1-(4-methyl-3-nitropyrazol-1-yl)-3-naphthalen-2-ylpropan-2-ol (PubChem CID 122146005) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1-(4-methyl-3-nitropyrazol-1-yl)-3-naphthalen-2-ylpropan-2-ol.

Molecular Properties

Compound Name1-(4-methyl-3-nitropyrazol-1-yl)-3-naphthalen-2-ylpropan-2-ol
PubChem CID122146005
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name1-(4-methyl-3-nitropyrazol-1-yl)-3-naphthalen-2-ylpropan-2-ol
SMILESCc1cn(CC(O)Cc2ccc3ccccc3c2)nc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O3/c1-12-10-19(18-17(12)20(22)23)11-16(21)9-13-6-7-14-4-2-3-5-15(14)8-13/h2-8,10,16,21H,9,11H2,1H3
InChIKeyPCDOFUZQDVXPQS-UHFFFAOYSA-N
XLogP2.86
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.86
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

3-(4-methyl-3-nitropyrazol-1-yl)propane-1,2-diol
CID 82849645
1-bromo-3-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol
CID 112560315
(2S)-1-(4-methyl-3-nitropyrazol-1-yl)propan-2-ol
CID 106932970
2-(2-nitropropyl)naphthalene
CID 102503616
1-(4-methyl-3-nitropyrazol-1-yl)butan-2-one
CID 25219637
1-[(3-bromophenyl)methyl]-4-methyl-3-nitropyrazole
CID 163337061
1-[(2-fluorophenyl)methyl]-4-methyl-3-nitropyrazole
CID 171134022
1-methoxy-3-naphthalen-2-ylpropan-2-ol
CID 105112115
1-(3,5-dimethyl-4-nitropyrazol-1-yl)-3-naphthalen-2-yloxypropan-2-ol
CID 24593024
1-anthracen-2-ylbutan-2-ol
CID 141488114
1-naphthalen-2-yl-3-propan-2-yloxypropan-2-ol
CID 105114348
1-(1-methylpyrazol-3-yl)-2-naphthalen-2-ylethanol
CID 103138401

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitropyrazol-1-yl)-3-naphthalen-2-ylpropan-2-ol?
The IUPAC name of 1-(4-methyl-3-nitropyrazol-1-yl)-3-naphthalen-2-ylpropan-2-ol (CID 122146005) is 1-(4-methyl-3-nitropyrazol-1-yl)-3-naphthalen-2-ylpropan-2-ol.
What is the SMILES notation for 1-(4-methyl-3-nitropyrazol-1-yl)-3-naphthalen-2-ylpropan-2-ol?
The canonical SMILES for 1-(4-methyl-3-nitropyrazol-1-yl)-3-naphthalen-2-ylpropan-2-ol is Cc1cn(CC(O)Cc2ccc3ccccc3c2)nc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3-nitropyrazol-1-yl)-3-naphthalen-2-ylpropan-2-ol?
The InChIKey is PCDOFUZQDVXPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-12-10-19(18-17(12)20(22)23)11-16(21)9-13-6-7-14-4-2-3-5-15(14)8-13/h2-8,10,16,21H,9,11H2,1H3.
What are the key properties of 1-(4-methyl-3-nitropyrazol-1-yl)-3-naphthalen-2-ylpropan-2-ol?
1-(4-methyl-3-nitropyrazol-1-yl)-3-naphthalen-2-ylpropan-2-ol has a molecular weight of 311.34 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitropyrazol-1-yl)-3-naphthalen-2-ylpropan-2-ol is sourced from PubChem (CID 122146005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).