5-fluoro-2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine

C15H20FN7O2 — CID 59144843

IUPAC5-fluoro-2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine
SMILESO=[N+]([O-])c1cnn(CCCCN2CCN(c3ncc(F)cn3)CC2)c1
InChIInChI=1S/C15H20FN7O2/c16-13-9-17-15(18-10-13)21-7-5-20(6-8-21)3-1-2-4-22-12-14(11-19-22)23(24)25/h9-12H,1-8H2
InChIKeyCADIKDBVXNHMJC-UHFFFAOYSA-N
MW349.37 g/mol
LogP1.32
Rot. Bonds7

About 5-fluoro-2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine

5-fluoro-2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine (PubChem CID 59144843) has the molecular formula C15H20FN7O2 and a molecular weight of 349.37 g/mol. Its IUPAC name is 5-fluoro-2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-fluoro-2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine
PubChem CID59144843
Molecular FormulaC15H20FN7O2
Molecular Weight349.37 g/mol
Exact Mass349.17
IUPAC Name5-fluoro-2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine
SMILESO=[N+]([O-])c1cnn(CCCCN2CCN(c3ncc(F)cn3)CC2)c1
InChIInChI=1S/C15H20FN7O2/c16-13-9-17-15(18-10-13)21-7-5-20(6-8-21)3-1-2-4-22-12-14(11-19-22)23(24)25/h9-12H,1-8H2
InChIKeyCADIKDBVXNHMJC-UHFFFAOYSA-N
XLogP1.32
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-1-{4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl}-1H-pyrazole
CID 11724258
5-fluoro-N-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-amine
CID 121560827
5-Fluoro-2-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrimidine
CID 132385684
1-[4-[4-(5-Fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazol-4-amine
CID 59144901
5-nitro-2-(4-(trifluoromethyl)-1H-pyrazol-1-yl)pyrimidine
CID 68157326
2-(Azetidin-1-yl)-5-[2,2-difluoro-1-(4-nitropyrazol-1-yl)ethyl]pyrimidine
CID 169725722
5-[(4-Nitropyrazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazole
CID 169783662
6-Nitro(1,2,4)triazolo(1,5-a)pyrimidine
CID 12756620
2-Dimethylamino-6-nitro-1,2,4-triazolo[1,5-a]pyrimidine
CID 13624923
5-Nitro-4-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine
CID 108150499
1-[4-(6-Fluoropyrimidin-4-yl)piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 126827253
5-fluoro-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-amine
CID 133396959

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 5-fluoro-2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine (CID 59144843) is 5-fluoro-2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 5-fluoro-2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 5-fluoro-2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine is O=[N+]([O-])c1cnn(CCCCN2CCN(c3ncc(F)cn3)CC2)c1.
What is the InChIKey of 5-fluoro-2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine?
The InChIKey is CADIKDBVXNHMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN7O2/c16-13-9-17-15(18-10-13)21-7-5-20(6-8-21)3-1-2-4-22-12-14(11-19-22)23(24)25/h9-12H,1-8H2.
What are the key properties of 5-fluoro-2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine?
5-fluoro-2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine has a molecular weight of 349.37 g/mol, XLogP of 1.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 59144843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).