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

C13H24N4O3 — CID 66028118

IUPAC2-ethyl-2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butan-1-ol
SMILESCCC(CC)(CO)Nc1c([N+](=O)[O-])c(C)nn1C(C)C
InChIInChI=1S/C13H24N4O3/c1-6-13(7-2,8-18)14-12-11(17(19)20)10(5)15-16(12)9(3)4/h9,14,18H,6-8H2,1-5H3
InChIKeyGHLSUDZQRBTOGZ-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.64
Rot. Bonds7

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

2-ethyl-2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butan-1-ol (PubChem CID 66028118) 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-propan-2-ylpyrazol-5-yl)amino]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butan-1-ol
PubChem CID66028118
Molecular FormulaC13H24N4O3
Molecular Weight284.36 g/mol
Exact Mass284.18
IUPAC Name2-ethyl-2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butan-1-ol
SMILESCCC(CC)(CO)Nc1c([N+](=O)[O-])c(C)nn1C(C)C
InChIInChI=1S/C13H24N4O3/c1-6-13(7-2,8-18)14-12-11(17(19)20)10(5)15-16(12)9(3)4/h9,14,18H,6-8H2,1-5H3
InChIKeyGHLSUDZQRBTOGZ-UHFFFAOYSA-N
XLogP2.64
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.64
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-propylpyrazol-5-yl)amino]butan-1-ol
CID 66027030
N-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 103462618
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 130500598
N-(2,2-dimethylpropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029461
3-methyl-2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]butanoic acid
CID 66027318
N'-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)-N-propylethane-1,2-diamine
CID 66027367
methyl 2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetate
CID 66030027
3-methyl-4-nitro-1-propan-2-yl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrazol-5-amine
CID 79359954
2-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclopentan-1-ol
CID 66027937
N-(1-methoxypropan-2-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66028866
1-[[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]methyl]cyclohexan-1-ol
CID 66029481
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 2-ethyl-2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butan-1-ol?
The IUPAC name of 2-ethyl-2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butan-1-ol (CID 66028118) is 2-ethyl-2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butan-1-ol is CCC(CC)(CO)Nc1c([N+](=O)[O-])c(C)nn1C(C)C.
What is the InChIKey of 2-ethyl-2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butan-1-ol?
The InChIKey is GHLSUDZQRBTOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3/c1-6-13(7-2,8-18)14-12-11(17(19)20)10(5)15-16(12)9(3)4/h9,14,18H,6-8H2,1-5H3.
What are the key properties of 2-ethyl-2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butan-1-ol?
2-ethyl-2-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]butan-1-ol has a molecular weight of 284.36 g/mol, XLogP of 2.64, 7 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-propan-2-ylpyrazol-5-yl)amino]butan-1-ol is sourced from PubChem (CID 66028118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).