1-(3-methoxypropyl)-3-nitropyrazole;1-(3-methoxypropyl)-5-nitropyrazole

C14H22N6O6 — CID 160625795

IUPAC1-(3-methoxypropyl)-3-nitropyrazole;1-(3-methoxypropyl)-5-nitropyrazole
SMILESCOCCCn1ccc([N+](=O)[O-])n1.COCCCn1nccc1[N+](=O)[O-]
InChIInChI=1S/2C7H11N3O3/c1-13-6-2-5-9-7(10(11)12)3-4-8-9;1-13-6-2-4-9-5-3-7(8-9)10(11)12/h3-4H,2,5-6H2,1H3;3,5H,2,4,6H2,1H3
InChIKeyRHGYGKPYVGKUOQ-UHFFFAOYSA-N
MW370.37 g/mol
LogP1.66
Rot. Bonds10

About 1-(3-methoxypropyl)-3-nitropyrazole;1-(3-methoxypropyl)-5-nitropyrazole

1-(3-methoxypropyl)-3-nitropyrazole;1-(3-methoxypropyl)-5-nitropyrazole (PubChem CID 160625795) has the molecular formula C14H22N6O6 and a molecular weight of 370.37 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-nitropyrazole;1-(3-methoxypropyl)-5-nitropyrazole.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-nitropyrazole;1-(3-methoxypropyl)-5-nitropyrazole
PubChem CID160625795
Molecular FormulaC14H22N6O6
Molecular Weight370.37 g/mol
Exact Mass370.16
IUPAC Name1-(3-methoxypropyl)-3-nitropyrazole;1-(3-methoxypropyl)-5-nitropyrazole
SMILESCOCCCn1ccc([N+](=O)[O-])n1.COCCCn1nccc1[N+](=O)[O-]
InChIInChI=1S/2C7H11N3O3/c1-13-6-2-5-9-7(10(11)12)3-4-8-9;1-13-6-2-4-9-5-3-7(8-9)10(11)12/h3-4H,2,5-6H2,1H3;3,5H,2,4,6H2,1H3
InChIKeyRHGYGKPYVGKUOQ-UHFFFAOYSA-N
XLogP1.66
TPSA140.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-heptyl-3-nitropyrazole
CID 50999822
1-(2-ethoxyethyl)-3-nitropyrazole
CID 50999538
N-(3-methoxypropyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521736
1-(2,2-dimethoxyethyl)-5-nitropyrazole
CID 99841595
1-(3,3-diethoxypropyl)-5-nitropyrazole
CID 133060796
3-(dimethoxymethyl)-1-(3-methoxypropyl)pyrazole
CID 118157634
1-(bromomethyl)-3-nitropyrazole
CID 58266069
trimethyl-[2-[(5-nitropyrazol-1-yl)methoxy]ethyl]silane
CID 133058723
N-[(2-methylpyrazol-3-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521589
N-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 48506880
1-(3-methoxypropyl)-3-propan-2-ylpyrazole
CID 129255782
3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 56604323

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-nitropyrazole;1-(3-methoxypropyl)-5-nitropyrazole?
The IUPAC name of 1-(3-methoxypropyl)-3-nitropyrazole;1-(3-methoxypropyl)-5-nitropyrazole (CID 160625795) is 1-(3-methoxypropyl)-3-nitropyrazole;1-(3-methoxypropyl)-5-nitropyrazole.
What is the SMILES notation for 1-(3-methoxypropyl)-3-nitropyrazole;1-(3-methoxypropyl)-5-nitropyrazole?
The canonical SMILES for 1-(3-methoxypropyl)-3-nitropyrazole;1-(3-methoxypropyl)-5-nitropyrazole is COCCCn1ccc([N+](=O)[O-])n1.COCCCn1nccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methoxypropyl)-3-nitropyrazole;1-(3-methoxypropyl)-5-nitropyrazole?
The InChIKey is RHGYGKPYVGKUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H11N3O3/c1-13-6-2-5-9-7(10(11)12)3-4-8-9;1-13-6-2-4-9-5-3-7(8-9)10(11)12/h3-4H,2,5-6H2,1H3;3,5H,2,4,6H2,1H3.
What are the key properties of 1-(3-methoxypropyl)-3-nitropyrazole;1-(3-methoxypropyl)-5-nitropyrazole?
1-(3-methoxypropyl)-3-nitropyrazole;1-(3-methoxypropyl)-5-nitropyrazole has a molecular weight of 370.37 g/mol, XLogP of 1.66, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-nitropyrazole;1-(3-methoxypropyl)-5-nitropyrazole is sourced from PubChem (CID 160625795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).