2-[butyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanol

C13H24N4O3 — CID 66028607

IUPAC2-[butyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanol
SMILESCCCCN(CCO)c1c([N+](=O)[O-])c(C)nn1CCC
InChIInChI=1S/C13H24N4O3/c1-4-6-8-15(9-10-18)13-12(17(19)20)11(3)14-16(13)7-5-2/h18H,4-10H2,1-3H3
InChIKeySCTAPGKOYWUHCV-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.11
Rot. Bonds9

About 2-[butyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanol

2-[butyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanol (PubChem CID 66028607) has the molecular formula C13H24N4O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[butyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanol.

Molecular Properties

Compound Name2-[butyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanol
PubChem CID66028607
Molecular FormulaC13H24N4O3
Molecular Weight284.36 g/mol
Exact Mass284.18
IUPAC Name2-[butyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanol
SMILESCCCCN(CCO)c1c([N+](=O)[O-])c(C)nn1CCC
InChIInChI=1S/C13H24N4O3/c1-4-6-8-15(9-10-18)13-12(17(19)20)11(3)14-16(13)7-5-2/h18H,4-10H2,1-3H3
InChIKeySCTAPGKOYWUHCV-UHFFFAOYSA-N
XLogP2.11
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
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-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propylamino]ethanol
CID 66028416
2-[butyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
CID 61448439
3-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propan-2-ylamino]propan-1-ol
CID 66028026
3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propanenitrile
CID 66012520
3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid
CID 66012315
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-pentan-3-ylamino]ethanol
CID 66011281
5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-methylamino]pentan-1-ol
CID 107203493
N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013299
N',2,2-trimethyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)propane-1,3-diamine
CID 79659885
ethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate
CID 71650999
2-[ethyl-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]ethanol
CID 66013849
5-[butyl(2-hydroxyethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63756528

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanol?
The IUPAC name of 2-[butyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanol (CID 66028607) is 2-[butyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanol.
What is the SMILES notation for 2-[butyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanol?
The canonical SMILES for 2-[butyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanol is CCCCN(CCO)c1c([N+](=O)[O-])c(C)nn1CCC.
What is the InChIKey of 2-[butyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanol?
The InChIKey is SCTAPGKOYWUHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3/c1-4-6-8-15(9-10-18)13-12(17(19)20)11(3)14-16(13)7-5-2/h18H,4-10H2,1-3H3.
What are the key properties of 2-[butyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanol?
2-[butyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanol has a molecular weight of 284.36 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanol is sourced from PubChem (CID 66028607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).