1-[(3-chlorophenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]piperazine

C15H18ClN5O2 — CID 22195281

IUPAC1-[(3-chlorophenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]piperazine
SMILESO=[N+]([O-])c1cnn(CN2CCN(Cc3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C15H18ClN5O2/c16-14-3-1-2-13(8-14)10-18-4-6-19(7-5-18)12-20-11-15(9-17-20)21(22)23/h1-3,8-9,11H,4-7,10,12H2
InChIKeyBEOBERDNLOHPJB-UHFFFAOYSA-N
MW335.80 g/mol
LogP2.22
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]piperazine

1-[(3-chlorophenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]piperazine (PubChem CID 22195281) has the molecular formula C15H18ClN5O2 and a molecular weight of 335.80 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]piperazine
PubChem CID22195281
Molecular FormulaC15H18ClN5O2
Molecular Weight335.80 g/mol
Exact Mass335.11
IUPAC Name1-[(3-chlorophenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]piperazine
SMILESO=[N+]([O-])c1cnn(CN2CCN(Cc3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C15H18ClN5O2/c16-14-3-1-2-13(8-14)10-18-4-6-19(7-5-18)12-20-11-15(9-17-20)21(22)23/h1-3,8-9,11H,4-7,10,12H2
InChIKeyBEOBERDNLOHPJB-UHFFFAOYSA-N
XLogP2.22
TPSA67.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.80
LogP ≤ 52.22
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

1-[(3-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 1343020
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516060
1-[(3-methylphenyl)methyl]-4-nitropyrazole
CID 4581447
1-[(4-nitropyrazol-1-yl)methyl]-4-pyridin-2-ylpiperazine
CID 22199411
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 8642765
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19325394
(1R)-1-(3-chlorophenyl)-2-(4-nitropyrazol-1-yl)ethanol
CID 97327173
2-methyl-5-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]pyridazin-3-one
CID 171998649
(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 39713483
2-chloro-4-[(4-nitropyrazol-1-yl)methyl]pyridine
CID 62300486
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propan-1-one
CID 19540245
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]piperazine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]piperazine (CID 22195281) is 1-[(3-chlorophenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]piperazine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]piperazine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]piperazine is O=[N+]([O-])c1cnn(CN2CCN(Cc3cccc(Cl)c3)CC2)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]piperazine?
The InChIKey is BEOBERDNLOHPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O2/c16-14-3-1-2-13(8-14)10-18-4-6-19(7-5-18)12-20-11-15(9-17-20)21(22)23/h1-3,8-9,11H,4-7,10,12H2.
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]piperazine?
1-[(3-chlorophenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]piperazine has a molecular weight of 335.80 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]piperazine is sourced from PubChem (CID 22195281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).