4-[(5-nitropyrazol-1-yl)methyl]piperidine;hydrochloride

C9H15ClN4O2 — CID 155822634

IUPAC4-[(5-nitropyrazol-1-yl)methyl]piperidine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccnn1CC1CCNCC1
InChIInChI=1S/C9H14N4O2.ClH/c14-13(15)9-3-6-11-12(9)7-8-1-4-10-5-2-8;/h3,6,8,10H,1-2,4-5,7H2;1H
InChIKeyQKLSHRROYFPRTA-UHFFFAOYSA-N
MW246.70 g/mol
LogP1.21
Rot. Bonds3

About 4-[(5-nitropyrazol-1-yl)methyl]piperidine;hydrochloride

4-[(5-nitropyrazol-1-yl)methyl]piperidine;hydrochloride (PubChem CID 155822634) has the molecular formula C9H15ClN4O2 and a molecular weight of 246.70 g/mol. Its IUPAC name is 4-[(5-nitropyrazol-1-yl)methyl]piperidine;hydrochloride.

Molecular Properties

Compound Name4-[(5-nitropyrazol-1-yl)methyl]piperidine;hydrochloride
PubChem CID155822634
Molecular FormulaC9H15ClN4O2
Molecular Weight246.70 g/mol
Exact Mass246.09
IUPAC Name4-[(5-nitropyrazol-1-yl)methyl]piperidine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccnn1CC1CCNCC1
InChIInChI=1S/C9H14N4O2.ClH/c14-13(15)9-3-6-11-12(9)7-8-1-4-10-5-2-8;/h3,6,8,10H,1-2,4-5,7H2;1H
InChIKeyQKLSHRROYFPRTA-UHFFFAOYSA-N
XLogP1.21
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[(5-nitropyrazol-1-yl)methyl]piperidine;hydrochloride?
The IUPAC name of 4-[(5-nitropyrazol-1-yl)methyl]piperidine;hydrochloride (CID 155822634) is 4-[(5-nitropyrazol-1-yl)methyl]piperidine;hydrochloride.
What is the SMILES notation for 4-[(5-nitropyrazol-1-yl)methyl]piperidine;hydrochloride?
The canonical SMILES for 4-[(5-nitropyrazol-1-yl)methyl]piperidine;hydrochloride is Cl.O=[N+]([O-])c1ccnn1CC1CCNCC1.
What is the InChIKey of 4-[(5-nitropyrazol-1-yl)methyl]piperidine;hydrochloride?
The InChIKey is QKLSHRROYFPRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2.ClH/c14-13(15)9-3-6-11-12(9)7-8-1-4-10-5-2-8;/h3,6,8,10H,1-2,4-5,7H2;1H.
What are the key properties of 4-[(5-nitropyrazol-1-yl)methyl]piperidine;hydrochloride?
4-[(5-nitropyrazol-1-yl)methyl]piperidine;hydrochloride has a molecular weight of 246.70 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-nitropyrazol-1-yl)methyl]piperidine;hydrochloride is sourced from PubChem (CID 155822634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).