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

C17H21N5O3 — CID 2905751

IUPAC1-[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(C)cc3C)c2)CC1
InChIInChI=1S/C17H21N5O3/c1-12-10-13(2)21(18-12)17-11-15(4-5-16(17)22(24)25)20-8-6-19(7-9-20)14(3)23/h4-5,10-11H,6-9H2,1-3H3
InChIKeyHQDYJNRATBRJPW-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.07
Rot. Bonds3

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

1-[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]ethanone (PubChem CID 2905751) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]ethanone
PubChem CID2905751
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name1-[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(C)cc3C)c2)CC1
InChIInChI=1S/C17H21N5O3/c1-12-10-13(2)21(18-12)17-11-15(4-5-16(17)22(24)25)20-8-6-19(7-9-20)14(3)23/h4-5,10-11H,6-9H2,1-3H3
InChIKeyHQDYJNRATBRJPW-UHFFFAOYSA-N
XLogP2.07
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]ethanone (CID 2905751) is 1-[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(C)cc3C)c2)CC1.
What is the InChIKey of 1-[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]ethanone?
The InChIKey is HQDYJNRATBRJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-12-10-13(2)21(18-12)17-11-15(4-5-16(17)22(24)25)20-8-6-19(7-9-20)14(3)23/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 1-[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]ethanone?
1-[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]ethanone has a molecular weight of 343.39 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 2905751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).