[4-methoxy-2-(4-nitro-1H-pyrazol-5-yl)butyl] formate

C9H13N3O5 — CID 174674946

IUPAC[4-methoxy-2-(4-nitro-1H-pyrazol-5-yl)butyl] formate
SMILESCOCCC(COC=O)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O5/c1-16-3-2-7(5-17-6-13)9-8(12(14)15)4-10-11-9/h4,6-7H,2-3,5H2,1H3,(H,10,11)
InChIKeyRWKWKOIYTWXXKY-UHFFFAOYSA-N
MW243.22 g/mol
LogP0.61
Rot. Bonds8

About [4-methoxy-2-(4-nitro-1H-pyrazol-5-yl)butyl] formate

[4-methoxy-2-(4-nitro-1H-pyrazol-5-yl)butyl] formate (PubChem CID 174674946) has the molecular formula C9H13N3O5 and a molecular weight of 243.22 g/mol. Its IUPAC name is [4-methoxy-2-(4-nitro-1H-pyrazol-5-yl)butyl] formate.

Molecular Properties

Compound Name[4-methoxy-2-(4-nitro-1H-pyrazol-5-yl)butyl] formate
PubChem CID174674946
Molecular FormulaC9H13N3O5
Molecular Weight243.22 g/mol
Exact Mass243.09
IUPAC Name[4-methoxy-2-(4-nitro-1H-pyrazol-5-yl)butyl] formate
SMILESCOCCC(COC=O)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O5/c1-16-3-2-7(5-17-6-13)9-8(12(14)15)4-10-11-9/h4,6-7H,2-3,5H2,1H3,(H,10,11)
InChIKeyRWKWKOIYTWXXKY-UHFFFAOYSA-N
XLogP0.61
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 [4-methoxy-2-(4-nitro-1H-pyrazol-5-yl)butyl] formate?
The IUPAC name of [4-methoxy-2-(4-nitro-1H-pyrazol-5-yl)butyl] formate (CID 174674946) is [4-methoxy-2-(4-nitro-1H-pyrazol-5-yl)butyl] formate.
What is the SMILES notation for [4-methoxy-2-(4-nitro-1H-pyrazol-5-yl)butyl] formate?
The canonical SMILES for [4-methoxy-2-(4-nitro-1H-pyrazol-5-yl)butyl] formate is COCCC(COC=O)c1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of [4-methoxy-2-(4-nitro-1H-pyrazol-5-yl)butyl] formate?
The InChIKey is RWKWKOIYTWXXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5/c1-16-3-2-7(5-17-6-13)9-8(12(14)15)4-10-11-9/h4,6-7H,2-3,5H2,1H3,(H,10,11).
What are the key properties of [4-methoxy-2-(4-nitro-1H-pyrazol-5-yl)butyl] formate?
[4-methoxy-2-(4-nitro-1H-pyrazol-5-yl)butyl] formate has a molecular weight of 243.22 g/mol, XLogP of 0.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-(4-nitro-1H-pyrazol-5-yl)butyl] formate is sourced from PubChem (CID 174674946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).