1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine

C15H21N5O2S — CID 47072355

IUPAC1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine
SMILESCc1nn(C)c(N2CCN(CCc3cccs3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H21N5O2S/c1-12-14(20(21)22)15(17(2)16-12)19-9-7-18(8-10-19)6-5-13-4-3-11-23-13/h3-4,11H,5-10H2,1-2H3
InChIKeyZMQFOPASYLGDOS-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.06
Rot. Bonds5

About 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine

1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine (PubChem CID 47072355) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine.

Molecular Properties

Compound Name1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine
PubChem CID47072355
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine
SMILESCc1nn(C)c(N2CCN(CCc3cccs3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H21N5O2S/c1-12-14(20(21)22)15(17(2)16-12)19-9-7-18(8-10-19)6-5-13-4-3-11-23-13/h3-4,11H,5-10H2,1-2H3
InChIKeyZMQFOPASYLGDOS-UHFFFAOYSA-N
XLogP2.06
TPSA67.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.06
H-Bond Donors ≤ 50
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-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine?
The IUPAC name of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine (CID 47072355) is 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine.
What is the SMILES notation for 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine?
The canonical SMILES for 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine is Cc1nn(C)c(N2CCN(CCc3cccs3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine?
The InChIKey is ZMQFOPASYLGDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-12-14(20(21)22)15(17(2)16-12)19-9-7-18(8-10-19)6-5-13-4-3-11-23-13/h3-4,11H,5-10H2,1-2H3.
What are the key properties of 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine?
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine has a molecular weight of 335.43 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine is sourced from PubChem (CID 47072355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).