2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-1-ol

C11H20N4O3 — CID 79246133

IUPAC2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-1-ol
SMILESCCc1nn(C)c(NC(CO)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C11H20N4O3/c1-5-8-10(15(17)18)11(14(4)13-8)12-9(6-16)7(2)3/h7,9,12,16H,5-6H2,1-4H3
InChIKeyOSHUDBFZYDRPHS-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.32
Rot. Bonds6

About 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-1-ol

2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-1-ol (PubChem CID 79246133) has the molecular formula C11H20N4O3 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-1-ol
PubChem CID79246133
Molecular FormulaC11H20N4O3
Molecular Weight256.31 g/mol
Exact Mass256.15
IUPAC Name2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-1-ol
SMILESCCc1nn(C)c(NC(CO)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C11H20N4O3/c1-5-8-10(15(17)18)11(14(4)13-8)12-9(6-16)7(2)3/h7,9,12,16H,5-6H2,1-4H3
InChIKeyOSHUDBFZYDRPHS-UHFFFAOYSA-N
XLogP1.32
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.32
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-1-ol?
The IUPAC name of 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-1-ol (CID 79246133) is 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-1-ol?
The canonical SMILES for 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-1-ol is CCc1nn(C)c(NC(CO)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-1-ol?
The InChIKey is OSHUDBFZYDRPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3/c1-5-8-10(15(17)18)11(14(4)13-8)12-9(6-16)7(2)3/h7,9,12,16H,5-6H2,1-4H3.
What are the key properties of 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-1-ol?
2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-1-ol has a molecular weight of 256.31 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutan-1-ol is sourced from PubChem (CID 79246133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).