1-(3,3-diethoxypropyl)-5-nitropyrazole

C10H17N3O4 — CID 133060796

IUPAC1-(3,3-diethoxypropyl)-5-nitropyrazole
SMILESCCOC(CCn1nccc1[N+](=O)[O-])OCC
InChIInChI=1S/C10H17N3O4/c1-3-16-10(17-4-2)6-8-12-9(13(14)15)5-7-11-12/h5,7,10H,3-4,6,8H2,1-2H3
InChIKeyYMSWTNPCUREWCB-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.58
Rot. Bonds8

About 1-(3,3-diethoxypropyl)-5-nitropyrazole

1-(3,3-diethoxypropyl)-5-nitropyrazole (PubChem CID 133060796) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-(3,3-diethoxypropyl)-5-nitropyrazole.

Molecular Properties

Compound Name1-(3,3-diethoxypropyl)-5-nitropyrazole
PubChem CID133060796
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name1-(3,3-diethoxypropyl)-5-nitropyrazole
SMILESCCOC(CCn1nccc1[N+](=O)[O-])OCC
InChIInChI=1S/C10H17N3O4/c1-3-16-10(17-4-2)6-8-12-9(13(14)15)5-7-11-12/h5,7,10H,3-4,6,8H2,1-2H3
InChIKeyYMSWTNPCUREWCB-UHFFFAOYSA-N
XLogP1.58
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diethoxypropyl)-5-nitropyrazole?
The IUPAC name of 1-(3,3-diethoxypropyl)-5-nitropyrazole (CID 133060796) is 1-(3,3-diethoxypropyl)-5-nitropyrazole.
What is the SMILES notation for 1-(3,3-diethoxypropyl)-5-nitropyrazole?
The canonical SMILES for 1-(3,3-diethoxypropyl)-5-nitropyrazole is CCOC(CCn1nccc1[N+](=O)[O-])OCC.
What is the InChIKey of 1-(3,3-diethoxypropyl)-5-nitropyrazole?
The InChIKey is YMSWTNPCUREWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-3-16-10(17-4-2)6-8-12-9(13(14)15)5-7-11-12/h5,7,10H,3-4,6,8H2,1-2H3.
What are the key properties of 1-(3,3-diethoxypropyl)-5-nitropyrazole?
1-(3,3-diethoxypropyl)-5-nitropyrazole has a molecular weight of 243.26 g/mol, XLogP of 1.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diethoxypropyl)-5-nitropyrazole is sourced from PubChem (CID 133060796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).