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

C10H17N3O4 — CID 107264004

IUPAC1-butoxy-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCCCCOCC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C10H17N3O4/c1-2-3-4-17-8-10(14)7-12-6-9(5-11-12)13(15)16/h5-6,10,14H,2-4,7-8H2,1H3
InChIKeyDLCUKXFRQHPNCE-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.97
Rot. Bonds8

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

1-butoxy-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 107264004) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-butoxy-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID107264004
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name1-butoxy-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCCCCOCC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C10H17N3O4/c1-2-3-4-17-8-10(14)7-12-6-9(5-11-12)13(15)16/h5-6,10,14H,2-4,7-8H2,1H3
InChIKeyDLCUKXFRQHPNCE-UHFFFAOYSA-N
XLogP0.97
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-butoxypropylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 115663099
1-(4-ethylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 109411759
1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 112560108
1-butyl-4-nitropyrazole
CID 50999673
1-(4-nitropyrazol-1-yl)-3-(2-propan-2-yloxyethylamino)propan-2-ol
CID 104760165
(2R)-1-(3-fluoro-4-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 99838741
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
1-(2-fluoro-3-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 110017832
N-butyl-2-(4-nitropyrazol-1-yl)acetamide
CID 4599533
4-nitro-1-octylpyrazole
CID 50999936
1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60899857
1-(2-aminoethylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 62141291

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-butoxy-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 107264004) is 1-butoxy-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-butoxy-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-butoxy-3-(4-nitropyrazol-1-yl)propan-2-ol is CCCCOCC(O)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-butoxy-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is DLCUKXFRQHPNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-2-3-4-17-8-10(14)7-12-6-9(5-11-12)13(15)16/h5-6,10,14H,2-4,7-8H2,1H3.
What are the key properties of 1-butoxy-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-butoxy-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 243.26 g/mol, XLogP of 0.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 107264004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).