4-(diethoxyphosphorylmethyl)-1-methyl-3-nitropyrazole

C9H16N3O5P — CID 139016430

IUPAC4-(diethoxyphosphorylmethyl)-1-methyl-3-nitropyrazole
SMILESCCOP(=O)(Cc1cn(C)nc1[N+](=O)[O-])OCC
InChIInChI=1S/C9H16N3O5P/c1-4-16-18(15,17-5-2)7-8-6-11(3)10-9(8)12(13)14/h6H,4-5,7H2,1-3H3
InChIKeyGPEVLWIMXNLHQF-UHFFFAOYSA-N
MW277.22 g/mol
LogP2.09
Rot. Bonds7

About 4-(diethoxyphosphorylmethyl)-1-methyl-3-nitropyrazole

4-(diethoxyphosphorylmethyl)-1-methyl-3-nitropyrazole (PubChem CID 139016430) has the molecular formula C9H16N3O5P and a molecular weight of 277.22 g/mol. Its IUPAC name is 4-(diethoxyphosphorylmethyl)-1-methyl-3-nitropyrazole.

Molecular Properties

Compound Name4-(diethoxyphosphorylmethyl)-1-methyl-3-nitropyrazole
PubChem CID139016430
Molecular FormulaC9H16N3O5P
Molecular Weight277.22 g/mol
Exact Mass277.08
IUPAC Name4-(diethoxyphosphorylmethyl)-1-methyl-3-nitropyrazole
SMILESCCOP(=O)(Cc1cn(C)nc1[N+](=O)[O-])OCC
InChIInChI=1S/C9H16N3O5P/c1-4-16-18(15,17-5-2)7-8-6-11(3)10-9(8)12(13)14/h6H,4-5,7H2,1-3H3
InChIKeyGPEVLWIMXNLHQF-UHFFFAOYSA-N
XLogP2.09
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 52.09
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(diethoxyphosphorylmethyl)-1-methyl-3-nitropyrazole?
The IUPAC name of 4-(diethoxyphosphorylmethyl)-1-methyl-3-nitropyrazole (CID 139016430) is 4-(diethoxyphosphorylmethyl)-1-methyl-3-nitropyrazole.
What is the SMILES notation for 4-(diethoxyphosphorylmethyl)-1-methyl-3-nitropyrazole?
The canonical SMILES for 4-(diethoxyphosphorylmethyl)-1-methyl-3-nitropyrazole is CCOP(=O)(Cc1cn(C)nc1[N+](=O)[O-])OCC.
What is the InChIKey of 4-(diethoxyphosphorylmethyl)-1-methyl-3-nitropyrazole?
The InChIKey is GPEVLWIMXNLHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N3O5P/c1-4-16-18(15,17-5-2)7-8-6-11(3)10-9(8)12(13)14/h6H,4-5,7H2,1-3H3.
What are the key properties of 4-(diethoxyphosphorylmethyl)-1-methyl-3-nitropyrazole?
4-(diethoxyphosphorylmethyl)-1-methyl-3-nitropyrazole has a molecular weight of 277.22 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxyphosphorylmethyl)-1-methyl-3-nitropyrazole is sourced from PubChem (CID 139016430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).