1-(4-nitro-1H-pyrazol-5-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine

C14H21N7O2 — CID 4767451

IUPAC1-(4-nitro-1H-pyrazol-5-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine
SMILESCc1nn(C)c(C)c1CN1CCN(c2[nH]ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H21N7O2/c1-10-12(11(2)18(3)17-10)9-19-4-6-20(7-5-19)14-13(21(22)23)8-15-16-14/h8H,4-7,9H2,1-3H3,(H,15,16)
InChIKeyBVWPPNWTFSNSES-UHFFFAOYSA-N
MW319.37 g/mol
LogP0.99
Rot. Bonds4

About 1-(4-nitro-1H-pyrazol-5-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine

1-(4-nitro-1H-pyrazol-5-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine (PubChem CID 4767451) has the molecular formula C14H21N7O2 and a molecular weight of 319.37 g/mol. Its IUPAC name is 1-(4-nitro-1H-pyrazol-5-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(4-nitro-1H-pyrazol-5-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine
PubChem CID4767451
Molecular FormulaC14H21N7O2
Molecular Weight319.37 g/mol
Exact Mass319.18
IUPAC Name1-(4-nitro-1H-pyrazol-5-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine
SMILESCc1nn(C)c(C)c1CN1CCN(c2[nH]ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H21N7O2/c1-10-12(11(2)18(3)17-10)9-19-4-6-20(7-5-19)14-13(21(22)23)8-15-16-14/h8H,4-7,9H2,1-3H3,(H,15,16)
InChIKeyBVWPPNWTFSNSES-UHFFFAOYSA-N
XLogP0.99
TPSA96.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 50.99
H-Bond Donors ≤ 51
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-(4-nitro-1H-pyrazol-5-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine?
The IUPAC name of 1-(4-nitro-1H-pyrazol-5-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine (CID 4767451) is 1-(4-nitro-1H-pyrazol-5-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine.
What is the SMILES notation for 1-(4-nitro-1H-pyrazol-5-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine?
The canonical SMILES for 1-(4-nitro-1H-pyrazol-5-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine is Cc1nn(C)c(C)c1CN1CCN(c2[nH]ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(4-nitro-1H-pyrazol-5-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine?
The InChIKey is BVWPPNWTFSNSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O2/c1-10-12(11(2)18(3)17-10)9-19-4-6-20(7-5-19)14-13(21(22)23)8-15-16-14/h8H,4-7,9H2,1-3H3,(H,15,16).
What are the key properties of 1-(4-nitro-1H-pyrazol-5-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine?
1-(4-nitro-1H-pyrazol-5-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine has a molecular weight of 319.37 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitro-1H-pyrazol-5-yl)-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine is sourced from PubChem (CID 4767451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).