2-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butan-1-ol

C13H24N4O3 — CID 66027030

IUPAC2-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butan-1-ol
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NC(CC)(CC)CO
InChIInChI=1S/C13H24N4O3/c1-5-8-16-12(11(17(19)20)10(4)15-16)14-13(6-2,7-3)9-18/h14,18H,5-9H2,1-4H3
InChIKeySPUMEQUDUBKJDA-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.47
Rot. Bonds8

About 2-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butan-1-ol

2-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butan-1-ol (PubChem CID 66027030) has the molecular formula C13H24N4O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butan-1-ol
PubChem CID66027030
Molecular FormulaC13H24N4O3
Molecular Weight284.36 g/mol
Exact Mass284.18
IUPAC Name2-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butan-1-ol
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NC(CC)(CC)CO
InChIInChI=1S/C13H24N4O3/c1-5-8-16-12(11(17(19)20)10(4)15-16)14-13(6-2,7-3)9-18/h14,18H,5-9H2,1-4H3
InChIKeySPUMEQUDUBKJDA-UHFFFAOYSA-N
XLogP2.47
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.47
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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Related Compounds

2-ethyl-2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butan-1-ol
CID 66028118
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropan-1-ol
CID 66013367
N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013299
3-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propan-1-ol
CID 106186471
3-methyl-N-(2-methylpropyl)-4-nitro-1-propylpyrazol-5-amine
CID 66013105
N-methyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66028978
N,2,2-trimethyl-3-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propanamide
CID 106278417
3-methyl-N-(1-methylcyclopropyl)-4-nitro-1-propylpyrazol-5-amine
CID 113485574
3-methyl-4-nitro-1-propyl-N-(2-pyrrolidin-1-ylethyl)pyrazol-5-amine
CID 66027801
N-(2,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66029159
3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitro-1-propylpyrazol-5-amine
CID 102914171
3-methyl-N-[(1-methylcyclopentyl)methyl]-4-nitro-1-propylpyrazol-5-amine
CID 66028385

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butan-1-ol?
The IUPAC name of 2-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butan-1-ol (CID 66027030) is 2-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butan-1-ol is CCCn1nc(C)c([N+](=O)[O-])c1NC(CC)(CC)CO.
What is the InChIKey of 2-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butan-1-ol?
The InChIKey is SPUMEQUDUBKJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3/c1-5-8-16-12(11(17(19)20)10(4)15-16)14-13(6-2,7-3)9-18/h14,18H,5-9H2,1-4H3.
What are the key properties of 2-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butan-1-ol?
2-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butan-1-ol has a molecular weight of 284.36 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butan-1-ol is sourced from PubChem (CID 66027030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).