1-(3-butoxypropylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol

C13H24N4O4 — CID 115663099

IUPAC1-(3-butoxypropylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCCCCOCCCNCC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H24N4O4/c1-2-3-6-21-7-4-5-14-9-13(18)11-16-10-12(8-15-16)17(19)20/h8,10,13-14,18H,2-7,9,11H2,1H3
InChIKeyZUCZXVWXTBMDHE-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.95
Rot. Bonds12

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

1-(3-butoxypropylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 115663099) has the molecular formula C13H24N4O4 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-(3-butoxypropylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(3-butoxypropylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID115663099
Molecular FormulaC13H24N4O4
Molecular Weight300.36 g/mol
Exact Mass300.18
IUPAC Name1-(3-butoxypropylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCCCCOCCCNCC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H24N4O4/c1-2-3-6-21-7-4-5-14-9-13(18)11-16-10-12(8-15-16)17(19)20/h8,10,13-14,18H,2-7,9,11H2,1H3
InChIKeyZUCZXVWXTBMDHE-UHFFFAOYSA-N
XLogP0.95
TPSA102.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-butoxy-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 107264004
1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol
CID 104760165
1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62141291
1-[3-[methyl(propan-2-yl)amino]propylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 106045624
1-[2-[ethyl(methyl)amino]ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62636618
1-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62845026
1-(4-nitropyrazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 63226237
1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 102905334
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,2-dimethylpropan-1-ol
CID 115359792
1-(4-nitropyrazol-1-yl)-3-(2-prop-2-enylsulfanylethylamino)propan-2-ol
CID 106427645
3-[[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2,3-dimethylbutan-2-ol
CID 103911913

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-(3-butoxypropylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 115663099) is 1-(3-butoxypropylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(3-butoxypropylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(3-butoxypropylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol is CCCCOCCCNCC(O)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-(3-butoxypropylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is ZUCZXVWXTBMDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O4/c1-2-3-6-21-7-4-5-14-9-13(18)11-16-10-12(8-15-16)17(19)20/h8,10,13-14,18H,2-7,9,11H2,1H3.
What are the key properties of 1-(3-butoxypropylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-(3-butoxypropylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 300.36 g/mol, XLogP of 0.95, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 115663099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).