1-(4-methoxybutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol

C11H20N4O4 — CID 64604238

IUPAC1-(4-methoxybutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCOCCC(C)NCC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H20N4O4/c1-9(3-4-19-2)12-6-11(16)8-14-7-10(5-13-14)15(17)18/h5,7,9,11-12,16H,3-4,6,8H2,1-2H3
InChIKeyKXRCQPWAVZYESN-UHFFFAOYSA-N
MW272.31 g/mol
LogP0.17
Rot. Bonds9

About 1-(4-methoxybutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol

1-(4-methoxybutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 64604238) has the molecular formula C11H20N4O4 and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-(4-methoxybutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-methoxybutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID64604238
Molecular FormulaC11H20N4O4
Molecular Weight272.31 g/mol
Exact Mass272.15
IUPAC Name1-(4-methoxybutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCOCCC(C)NCC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H20N4O4/c1-9(3-4-19-2)12-6-11(16)8-14-7-10(5-13-14)15(17)18/h5,7,9,11-12,16H,3-4,6,8H2,1-2H3
InChIKeyKXRCQPWAVZYESN-UHFFFAOYSA-N
XLogP0.17
TPSA102.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
1-[1-(dimethylamino)propan-2-ylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 82938606
1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60899857
1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol
CID 104760165
1-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62845026
1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 102905334
1-(4-nitropyrazol-1-yl)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79358249
1-[1-(5-methylfuran-2-yl)ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 61039269
1-(4-nitropyrazol-1-yl)-3-(1-thiophen-3-ylethylamino)propan-2-ol
CID 62840329
3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,3-dimethylbutan-2-ol
CID 103911913
1-[3-[methyl(propan-2-yl)amino]propylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 106045624
1-(3-butoxypropylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 115663099

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-(4-methoxybutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 64604238) is 1-(4-methoxybutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(4-methoxybutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(4-methoxybutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol is COCCC(C)NCC(O)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-(4-methoxybutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is KXRCQPWAVZYESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O4/c1-9(3-4-19-2)12-6-11(16)8-14-7-10(5-13-14)15(17)18/h5,7,9,11-12,16H,3-4,6,8H2,1-2H3.
What are the key properties of 1-(4-methoxybutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-(4-methoxybutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 272.31 g/mol, XLogP of 0.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 64604238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).