methyl 5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylate

C10H9N3O5 — CID 3157344

IUPACmethyl 5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C10H9N3O5/c1-17-10(14)9-3-2-8(18-9)6-12-5-7(4-11-12)13(15)16/h2-5H,6H2,1H3
InChIKeyOCXGWRMIILNDHU-UHFFFAOYSA-N
MW251.20 g/mol
LogP1.22
Rot. Bonds4

About methyl 5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylate

methyl 5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylate (PubChem CID 3157344) has the molecular formula C10H9N3O5 and a molecular weight of 251.20 g/mol. Its IUPAC name is methyl 5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylate
PubChem CID3157344
Molecular FormulaC10H9N3O5
Molecular Weight251.20 g/mol
Exact Mass251.05
IUPAC Namemethyl 5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C10H9N3O5/c1-17-10(14)9-3-2-8(18-9)6-12-5-7(4-11-12)13(15)16/h2-5H,6H2,1H3
InChIKeyOCXGWRMIILNDHU-UHFFFAOYSA-N
XLogP1.22
TPSA100.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 51.22
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylate (CID 3157344) is methyl 5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylate is COC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1.
What is the InChIKey of methyl 5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylate?
The InChIKey is OCXGWRMIILNDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O5/c1-17-10(14)9-3-2-8(18-9)6-12-5-7(4-11-12)13(15)16/h2-5H,6H2,1H3.
What are the key properties of methyl 5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylate?
methyl 5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylate has a molecular weight of 251.20 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxylate is sourced from PubChem (CID 3157344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).