2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone

C17H21N5O3 — CID 27007991

IUPAC2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C17H21N5O3/c1-13-11-14(2)21(18-13)12-17(23)20-9-7-19(8-10-20)15-5-3-4-6-16(15)22(24)25/h3-6,11H,7-10,12H2,1-2H3
InChIKeyDXQPWLQFPNHHED-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.76
Rot. Bonds4

About 2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone

2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 27007991) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID27007991
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C17H21N5O3/c1-13-11-14(2)21(18-13)12-17(23)20-9-7-19(8-10-20)15-5-3-4-6-16(15)22(24)25/h3-6,11H,7-10,12H2,1-2H3
InChIKeyDXQPWLQFPNHHED-UHFFFAOYSA-N
XLogP1.76
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-[4-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]phenyl]acetamide
CID 59564405
2-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 55839140
2-(4-hydroxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 78806226
3-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 27826035
2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(1-hydroxyisoindol-2-yl)phenyl]piperazin-1-yl]ethanone
CID 90778470
2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(5-phenylthiophen-2-yl)phenyl]piperazin-1-yl]ethanone
CID 59564554
1-[4-[2-[4-(dimethylaminosulfanyl)phenyl]phenyl]piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 91567556
2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(4-ethoxyphenyl)phenyl]piperazin-1-yl]ethanone
CID 59564501
5-[2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]phenyl]-1H-pyridin-2-one
CID 70833974
N-(6-acetamido-3-pyridinyl)-2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]benzamide
CID 59548758
2-(3,5-dimethylpyrazol-1-yl)-1-[4-[2-(2-ethoxypyrimidin-5-yl)phenyl]piperazin-1-yl]ethanone
CID 59564527
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 27009750

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (CID 27007991) is 2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is DXQPWLQFPNHHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-13-11-14(2)21(18-13)12-17(23)20-9-7-19(8-10-20)15-5-3-4-6-16(15)22(24)25/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 343.39 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 27007991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).