[2-formyloxy-4-oxo-4-(1H-pyrazol-5-ylamino)butyl] formate

C9H11N3O5 — CID 54023279

IUPAC[2-formyloxy-4-oxo-4-(1H-pyrazol-5-ylamino)butyl] formate
SMILESO=COCC(CC(=O)Nc1ccn[nH]1)OC=O
InChIInChI=1S/C9H11N3O5/c13-5-16-4-7(17-6-14)3-9(15)11-8-1-2-10-12-8/h1-2,5-7H,3-4H2,(H2,10,11,12,15)
InChIKeyLAKKGDNIBGPFSC-UHFFFAOYSA-N
MW241.20 g/mol
LogP-0.55
Rot. Bonds8

About [2-formyloxy-4-oxo-4-(1H-pyrazol-5-ylamino)butyl] formate

[2-formyloxy-4-oxo-4-(1H-pyrazol-5-ylamino)butyl] formate (PubChem CID 54023279) has the molecular formula C9H11N3O5 and a molecular weight of 241.20 g/mol. Its IUPAC name is [2-formyloxy-4-oxo-4-(1H-pyrazol-5-ylamino)butyl] formate.

Molecular Properties

Compound Name[2-formyloxy-4-oxo-4-(1H-pyrazol-5-ylamino)butyl] formate
PubChem CID54023279
Molecular FormulaC9H11N3O5
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Name[2-formyloxy-4-oxo-4-(1H-pyrazol-5-ylamino)butyl] formate
SMILESO=COCC(CC(=O)Nc1ccn[nH]1)OC=O
InChIInChI=1S/C9H11N3O5/c13-5-16-4-7(17-6-14)3-9(15)11-8-1-2-10-12-8/h1-2,5-7H,3-4H2,(H2,10,11,12,15)
InChIKeyLAKKGDNIBGPFSC-UHFFFAOYSA-N
XLogP-0.55
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-formyloxy-4-oxo-4-(1H-pyrazol-5-ylamino)butyl] formate?
The IUPAC name of [2-formyloxy-4-oxo-4-(1H-pyrazol-5-ylamino)butyl] formate (CID 54023279) is [2-formyloxy-4-oxo-4-(1H-pyrazol-5-ylamino)butyl] formate.
What is the SMILES notation for [2-formyloxy-4-oxo-4-(1H-pyrazol-5-ylamino)butyl] formate?
The canonical SMILES for [2-formyloxy-4-oxo-4-(1H-pyrazol-5-ylamino)butyl] formate is O=COCC(CC(=O)Nc1ccn[nH]1)OC=O.
What is the InChIKey of [2-formyloxy-4-oxo-4-(1H-pyrazol-5-ylamino)butyl] formate?
The InChIKey is LAKKGDNIBGPFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O5/c13-5-16-4-7(17-6-14)3-9(15)11-8-1-2-10-12-8/h1-2,5-7H,3-4H2,(H2,10,11,12,15).
What are the key properties of [2-formyloxy-4-oxo-4-(1H-pyrazol-5-ylamino)butyl] formate?
[2-formyloxy-4-oxo-4-(1H-pyrazol-5-ylamino)butyl] formate has a molecular weight of 241.20 g/mol, XLogP of -0.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyloxy-4-oxo-4-(1H-pyrazol-5-ylamino)butyl] formate is sourced from PubChem (CID 54023279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).