1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone

C17H21N5O4 — CID 19297426

IUPAC1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
SMILESCOc1cccc(CN2CCN(C(=O)Cn3ccc([N+](=O)[O-])n3)CC2)c1
InChIInChI=1S/C17H21N5O4/c1-26-15-4-2-3-14(11-15)12-19-7-9-20(10-8-19)17(23)13-21-6-5-16(18-21)22(24)25/h2-6,11H,7-10,12-13H2,1H3
InChIKeyGMBSNRJDUJWRFL-UHFFFAOYSA-N
MW359.39 g/mol
LogP1.14
Rot. Bonds6

About 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone

1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone (PubChem CID 19297426) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
PubChem CID19297426
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
SMILESCOc1cccc(CN2CCN(C(=O)Cn3ccc([N+](=O)[O-])n3)CC2)c1
InChIInChI=1S/C17H21N5O4/c1-26-15-4-2-3-14(11-15)12-19-7-9-20(10-8-19)17(23)13-21-6-5-16(18-21)22(24)25/h2-6,11H,7-10,12-13H2,1H3
InChIKeyGMBSNRJDUJWRFL-UHFFFAOYSA-N
XLogP1.14
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 51.14
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-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone (CID 19297426) is 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone is COc1cccc(CN2CCN(C(=O)Cn3ccc([N+](=O)[O-])n3)CC2)c1.
What is the InChIKey of 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone?
The InChIKey is GMBSNRJDUJWRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-26-15-4-2-3-14(11-15)12-19-7-9-20(10-8-19)17(23)13-21-6-5-16(18-21)22(24)25/h2-6,11H,7-10,12-13H2,1H3.
What are the key properties of 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone?
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone has a molecular weight of 359.39 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 19297426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).