1-[2-(4-nitropyrazol-1-yl)ethyl]-4-pyrimidin-2-yl-1,4-diazepane

C14H19N7O2 — CID 71865880

IUPAC1-[2-(4-nitropyrazol-1-yl)ethyl]-4-pyrimidin-2-yl-1,4-diazepane
SMILESO=[N+]([O-])c1cnn(CCN2CCCN(c3ncccn3)CC2)c1
InChIInChI=1S/C14H19N7O2/c22-21(23)13-11-17-20(12-13)10-8-18-5-2-6-19(9-7-18)14-15-3-1-4-16-14/h1,3-4,11-12H,2,5-10H2
InChIKeyASLGLVYFKJGECO-UHFFFAOYSA-N
MW317.35 g/mol
LogP0.79
Rot. Bonds5

About 1-[2-(4-nitropyrazol-1-yl)ethyl]-4-pyrimidin-2-yl-1,4-diazepane

1-[2-(4-nitropyrazol-1-yl)ethyl]-4-pyrimidin-2-yl-1,4-diazepane (PubChem CID 71865880) has the molecular formula C14H19N7O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 1-[2-(4-nitropyrazol-1-yl)ethyl]-4-pyrimidin-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(4-nitropyrazol-1-yl)ethyl]-4-pyrimidin-2-yl-1,4-diazepane
PubChem CID71865880
Molecular FormulaC14H19N7O2
Molecular Weight317.35 g/mol
Exact Mass317.16
IUPAC Name1-[2-(4-nitropyrazol-1-yl)ethyl]-4-pyrimidin-2-yl-1,4-diazepane
SMILESO=[N+]([O-])c1cnn(CCN2CCCN(c3ncccn3)CC2)c1
InChIInChI=1S/C14H19N7O2/c22-21(23)13-11-17-20(12-13)10-8-18-5-2-6-19(9-7-18)14-15-3-1-4-16-14/h1,3-4,11-12H,2,5-10H2
InChIKeyASLGLVYFKJGECO-UHFFFAOYSA-N
XLogP0.79
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.79
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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Related Compounds

4-nitro-1-{4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl}-1H-pyrazole
CID 11724258
6-Nitropyrazolo[1,5-a]pyrimidine
CID 289981
3-Nitropyrazolo[1,5-a]pyrimidine
CID 687127
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
5-nitro-2-(4-(trifluoromethyl)-1H-pyrazol-1-yl)pyrimidine
CID 68157326
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
2-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-nitropyrimidine-2,4-diamine
CID 71978652
5-fluoro-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrimidin-2-amine
CID 133396959
4-Fluoro-5-nitro-6-(1h-pyrazol-1-yl)pyrimidine
CID 164659380
2,3-Dinitropyrazolo[1,5-a]pyrimidine
CID 3507136

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitropyrazol-1-yl)ethyl]-4-pyrimidin-2-yl-1,4-diazepane?
The IUPAC name of 1-[2-(4-nitropyrazol-1-yl)ethyl]-4-pyrimidin-2-yl-1,4-diazepane (CID 71865880) is 1-[2-(4-nitropyrazol-1-yl)ethyl]-4-pyrimidin-2-yl-1,4-diazepane.
What is the SMILES notation for 1-[2-(4-nitropyrazol-1-yl)ethyl]-4-pyrimidin-2-yl-1,4-diazepane?
The canonical SMILES for 1-[2-(4-nitropyrazol-1-yl)ethyl]-4-pyrimidin-2-yl-1,4-diazepane is O=[N+]([O-])c1cnn(CCN2CCCN(c3ncccn3)CC2)c1.
What is the InChIKey of 1-[2-(4-nitropyrazol-1-yl)ethyl]-4-pyrimidin-2-yl-1,4-diazepane?
The InChIKey is ASLGLVYFKJGECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O2/c22-21(23)13-11-17-20(12-13)10-8-18-5-2-6-19(9-7-18)14-15-3-1-4-16-14/h1,3-4,11-12H,2,5-10H2.
What are the key properties of 1-[2-(4-nitropyrazol-1-yl)ethyl]-4-pyrimidin-2-yl-1,4-diazepane?
1-[2-(4-nitropyrazol-1-yl)ethyl]-4-pyrimidin-2-yl-1,4-diazepane has a molecular weight of 317.35 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitropyrazol-1-yl)ethyl]-4-pyrimidin-2-yl-1,4-diazepane is sourced from PubChem (CID 71865880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).