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

C15H21N7O2 — CID 11724258

IUPAC2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine
SMILESO=[N+]([O-])c1cnn(CCCCN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C15H21N7O2/c23-22(24)14-12-18-21(13-14)7-2-1-6-19-8-10-20(11-9-19)15-16-4-3-5-17-15/h3-5,12-13H,1-2,6-11H2
InChIKeyDPHHDSRYFIOQHK-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.18
Rot. Bonds7

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

2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine (PubChem CID 11724258) has the molecular formula C15H21N7O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine
PubChem CID11724258
Molecular FormulaC15H21N7O2
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC Name2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine
SMILESO=[N+]([O-])c1cnn(CCCCN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C15H21N7O2/c23-22(24)14-12-18-21(13-14)7-2-1-6-19-8-10-20(11-9-19)15-16-4-3-5-17-15/h3-5,12-13H,1-2,6-11H2
InChIKeyDPHHDSRYFIOQHK-UHFFFAOYSA-N
XLogP1.18
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.18
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

2-[4-[3-(3-Nitro-1,2,4-triazol-1-yl)propyl]piperazin-1-yl]pyrimidine;dihydrochloride
CID 72204175
6-Nitropyrazolo[1,5-a]pyrimidine
CID 289981
3-Nitropyrazolo[1,5-a]pyrimidine
CID 687127
1-{4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl}-1H-pyrazole
CID 11044366
4-amino-1-(4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl}-1H-pyrazole
CID 14726863
4-(2-butyl)amino-1-{4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl}-1H-pyrazole
CID 14726867
2-Azido-3-(4-nitropyrazol-1-yl)pyrazine
CID 126484525
5-Fluoro-2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine
CID 59144843
2-[4-(2-Fluoro-4-pyrazol-1-ylbutyl)piperazin-1-yl]pyrimidine
CID 139645462
5-(3-Fluoropyrrolidin-1-yl)-3-nitropyrazolo[1,5-a]pyrimidine
CID 154969225
N,N,6-trimethyl-2-(4-nitro-1H-pyrazol-1-yl)pyrimidin-4-amine
CID 7585717
5-Nitro-2,2'-bipyrimidine
CID 56692049

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine (CID 11724258) is 2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine is O=[N+]([O-])c1cnn(CCCCN2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of 2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine?
The InChIKey is DPHHDSRYFIOQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O2/c23-22(24)14-12-18-21(13-14)7-2-1-6-19-8-10-20(11-9-19)15-16-4-3-5-17-15/h3-5,12-13H,1-2,6-11H2.
What are the key properties of 2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine?
2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine has a molecular weight of 331.38 g/mol, XLogP of 1.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-nitropyrazol-1-yl)butyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 11724258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).