1-[4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone

C13H14FN7O3 — CID 126827253

IUPAC1-[4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)N1CCN(c2cc(F)ncn2)CC1
InChIInChI=1S/C13H14FN7O3/c14-11-5-12(16-9-15-11)18-1-3-19(4-2-18)13(22)8-20-7-10(6-17-20)21(23)24/h5-7,9H,1-4,8H2
InChIKeyJBQVODSIUJGQCS-UHFFFAOYSA-N
MW335.30 g/mol
LogP0.07
Rot. Bonds4

About 1-[4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone

1-[4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone (PubChem CID 126827253) has the molecular formula C13H14FN7O3 and a molecular weight of 335.30 g/mol. Its IUPAC name is 1-[4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
PubChem CID126827253
Molecular FormulaC13H14FN7O3
Molecular Weight335.30 g/mol
Exact Mass335.11
IUPAC Name1-[4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)N1CCN(c2cc(F)ncn2)CC1
InChIInChI=1S/C13H14FN7O3/c14-11-5-12(16-9-15-11)18-1-3-19(4-2-18)13(22)8-20-7-10(6-17-20)21(23)24/h5-7,9H,1-4,8H2
InChIKeyJBQVODSIUJGQCS-UHFFFAOYSA-N
XLogP0.07
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-[4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone (CID 126827253) is 1-[4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone is O=C(Cn1cc([N+](=O)[O-])cn1)N1CCN(c2cc(F)ncn2)CC1.
What is the InChIKey of 1-[4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone?
The InChIKey is JBQVODSIUJGQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN7O3/c14-11-5-12(16-9-15-11)18-1-3-19(4-2-18)13(22)8-20-7-10(6-17-20)21(23)24/h5-7,9H,1-4,8H2.
What are the key properties of 1-[4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone?
1-[4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone has a molecular weight of 335.30 g/mol, XLogP of 0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-fluoropyrimidin-4-yl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 126827253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).