1-(4-phenyl-1H-pyrazol-5-yl)piperazin-4-ium chloride

C13H17ClN4 — CID 163331479

IUPAC1-(4-phenyl-1H-pyrazol-5-yl)piperazin-4-ium chloride
SMILES[Cl-].c1ccc(-c2cn[nH]c2N2CC[NH2+]CC2)cc1
InChIInChI=1S/C13H16N4.ClH/c1-2-4-11(5-3-1)12-10-15-16-13(12)17-8-6-14-7-9-17;/h1-5,10,14H,6-9H2,(H,15,16);1H
InChIKeyAJTFURPPSDDPGC-UHFFFAOYSA-N
MW264.76 g/mol
LogP-2.54
Rot. Bonds2

About 1-(4-phenyl-1H-pyrazol-5-yl)piperazin-4-ium chloride

1-(4-phenyl-1H-pyrazol-5-yl)piperazin-4-ium chloride (PubChem CID 163331479) has the molecular formula C13H17ClN4 and a molecular weight of 264.76 g/mol. Its IUPAC name is 1-(4-phenyl-1H-pyrazol-5-yl)piperazin-4-ium chloride.

Molecular Properties

Compound Name1-(4-phenyl-1H-pyrazol-5-yl)piperazin-4-ium chloride
PubChem CID163331479
Molecular FormulaC13H17ClN4
Molecular Weight264.76 g/mol
Exact Mass264.11
IUPAC Name1-(4-phenyl-1H-pyrazol-5-yl)piperazin-4-ium chloride
SMILES[Cl-].c1ccc(-c2cn[nH]c2N2CC[NH2+]CC2)cc1
InChIInChI=1S/C13H16N4.ClH/c1-2-4-11(5-3-1)12-10-15-16-13(12)17-8-6-14-7-9-17;/h1-5,10,14H,6-9H2,(H,15,16);1H
InChIKeyAJTFURPPSDDPGC-UHFFFAOYSA-N
XLogP-2.54
TPSA48.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 5-2.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenyl-1H-pyrazol-5-yl)piperazin-4-ium chloride?
The IUPAC name of 1-(4-phenyl-1H-pyrazol-5-yl)piperazin-4-ium chloride (CID 163331479) is 1-(4-phenyl-1H-pyrazol-5-yl)piperazin-4-ium chloride.
What is the SMILES notation for 1-(4-phenyl-1H-pyrazol-5-yl)piperazin-4-ium chloride?
The canonical SMILES for 1-(4-phenyl-1H-pyrazol-5-yl)piperazin-4-ium chloride is [Cl-].c1ccc(-c2cn[nH]c2N2CC[NH2+]CC2)cc1.
What is the InChIKey of 1-(4-phenyl-1H-pyrazol-5-yl)piperazin-4-ium chloride?
The InChIKey is AJTFURPPSDDPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4.ClH/c1-2-4-11(5-3-1)12-10-15-16-13(12)17-8-6-14-7-9-17;/h1-5,10,14H,6-9H2,(H,15,16);1H.
What are the key properties of 1-(4-phenyl-1H-pyrazol-5-yl)piperazin-4-ium chloride?
1-(4-phenyl-1H-pyrazol-5-yl)piperazin-4-ium chloride has a molecular weight of 264.76 g/mol, XLogP of -2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenyl-1H-pyrazol-5-yl)piperazin-4-ium chloride is sourced from PubChem (CID 163331479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).