1-(1-methylpyrazol-4-yl)-2-[1-(5-nitrofuran-2-carbonyl)pyrrolidin-2-yl]ethanone

C15H16N4O5 — CID 75393455

IUPAC1-(1-methylpyrazol-4-yl)-2-[1-(5-nitrofuran-2-carbonyl)pyrrolidin-2-yl]ethanone
SMILESCn1cc(C(=O)CC2CCCN2C(=O)c2ccc([N+](=O)[O-])o2)cn1
InChIInChI=1S/C15H16N4O5/c1-17-9-10(8-16-17)12(20)7-11-3-2-6-18(11)15(21)13-4-5-14(24-13)19(22)23/h4-5,8-9,11H,2-3,6-7H2,1H3
InChIKeyATKNAJZMTYPNDU-UHFFFAOYSA-N
MW332.32 g/mol
LogP1.80
Rot. Bonds5

About 1-(1-methylpyrazol-4-yl)-2-[1-(5-nitrofuran-2-carbonyl)pyrrolidin-2-yl]ethanone

1-(1-methylpyrazol-4-yl)-2-[1-(5-nitrofuran-2-carbonyl)pyrrolidin-2-yl]ethanone (PubChem CID 75393455) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-2-[1-(5-nitrofuran-2-carbonyl)pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-2-[1-(5-nitrofuran-2-carbonyl)pyrrolidin-2-yl]ethanone
PubChem CID75393455
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Name1-(1-methylpyrazol-4-yl)-2-[1-(5-nitrofuran-2-carbonyl)pyrrolidin-2-yl]ethanone
SMILESCn1cc(C(=O)CC2CCCN2C(=O)c2ccc([N+](=O)[O-])o2)cn1
InChIInChI=1S/C15H16N4O5/c1-17-9-10(8-16-17)12(20)7-11-3-2-6-18(11)15(21)13-4-5-14(24-13)19(22)23/h4-5,8-9,11H,2-3,6-7H2,1H3
InChIKeyATKNAJZMTYPNDU-UHFFFAOYSA-N
XLogP1.80
TPSA111.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.80
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 1-(1-methylpyrazol-4-yl)-2-[1-(5-nitrofuran-2-carbonyl)pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-(1-methylpyrazol-4-yl)-2-[1-(5-nitrofuran-2-carbonyl)pyrrolidin-2-yl]ethanone (CID 75393455) is 1-(1-methylpyrazol-4-yl)-2-[1-(5-nitrofuran-2-carbonyl)pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-2-[1-(5-nitrofuran-2-carbonyl)pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-2-[1-(5-nitrofuran-2-carbonyl)pyrrolidin-2-yl]ethanone is Cn1cc(C(=O)CC2CCCN2C(=O)c2ccc([N+](=O)[O-])o2)cn1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-2-[1-(5-nitrofuran-2-carbonyl)pyrrolidin-2-yl]ethanone?
The InChIKey is ATKNAJZMTYPNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c1-17-9-10(8-16-17)12(20)7-11-3-2-6-18(11)15(21)13-4-5-14(24-13)19(22)23/h4-5,8-9,11H,2-3,6-7H2,1H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)-2-[1-(5-nitrofuran-2-carbonyl)pyrrolidin-2-yl]ethanone?
1-(1-methylpyrazol-4-yl)-2-[1-(5-nitrofuran-2-carbonyl)pyrrolidin-2-yl]ethanone has a molecular weight of 332.32 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)-2-[1-(5-nitrofuran-2-carbonyl)pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 75393455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).