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

C13H23N3O3 — CID 66023937

IUPAC4-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pentan-2-ol
SMILESCc1nn(C(C)C)c(C(C(C)C)C(C)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N3O3/c1-7(2)11(10(6)17)13-12(16(18)19)9(5)14-15(13)8(3)4/h7-8,10-11,17H,1-6H3
InChIKeyBTCFEXGZAWZPSE-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.80
Rot. Bonds5

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

4-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pentan-2-ol (PubChem CID 66023937) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pentan-2-ol.

Molecular Properties

Compound Name4-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pentan-2-ol
PubChem CID66023937
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name4-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pentan-2-ol
SMILESCc1nn(C(C)C)c(C(C(C)C)C(C)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N3O3/c1-7(2)11(10(6)17)13-12(16(18)19)9(5)14-15(13)8(3)4/h7-8,10-11,17H,1-6H3
InChIKeyBTCFEXGZAWZPSE-UHFFFAOYSA-N
XLogP2.80
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.80
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-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine
CID 66025475
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 130500598
3-(1,3-dimethyl-4-nitropyrazol-5-yl)pentan-2-ol
CID 63201638
ethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate
CID 135265179
N-(2,2-dimethylpropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029461
4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-ol
CID 81115410
3-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanylbutan-2-ol
CID 103704751
5-(2-bromo-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66012873
5-(2-chloro-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66012872
3-methyl-2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]butanoic acid
CID 66027318
2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-1-phenylethanol
CID 66024160
3-methyl-2-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butane-1,2-diamine
CID 66027567

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pentan-2-ol?
The IUPAC name of 4-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pentan-2-ol (CID 66023937) is 4-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pentan-2-ol.
What is the SMILES notation for 4-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pentan-2-ol?
The canonical SMILES for 4-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pentan-2-ol is Cc1nn(C(C)C)c(C(C(C)C)C(C)O)c1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pentan-2-ol?
The InChIKey is BTCFEXGZAWZPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-7(2)11(10(6)17)13-12(16(18)19)9(5)14-15(13)8(3)4/h7-8,10-11,17H,1-6H3.
What are the key properties of 4-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pentan-2-ol?
4-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pentan-2-ol has a molecular weight of 269.34 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pentan-2-ol is sourced from PubChem (CID 66023937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).