1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)piperazine

C15H21N4+ — CID 21427020

IUPAC1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)piperazine
SMILESCn1c(-c2ccccc2)cc(N2CCNCC2)[n+]1C
InChIInChI=1S/C15H21N4/c1-17-14(13-6-4-3-5-7-13)12-15(18(17)2)19-10-8-16-9-11-19/h3-7,12,16H,8-11H2,1-2H3/q+1
InChIKeyFHAWGOMCCULNNC-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.93
Rot. Bonds2

About 1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)piperazine

1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)piperazine (PubChem CID 21427020) has the molecular formula C15H21N4+ and a molecular weight of 257.36 g/mol. Its IUPAC name is 1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)piperazine.

Molecular Properties

Compound Name1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)piperazine
PubChem CID21427020
Molecular FormulaC15H21N4+
Molecular Weight257.36 g/mol
Exact Mass257.18
IUPAC Name1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)piperazine
SMILESCn1c(-c2ccccc2)cc(N2CCNCC2)[n+]1C
InChIInChI=1S/C15H21N4/c1-17-14(13-6-4-3-5-7-13)12-15(18(17)2)19-10-8-16-9-11-19/h3-7,12,16H,8-11H2,1-2H3/q+1
InChIKeyFHAWGOMCCULNNC-UHFFFAOYSA-N
XLogP0.93
TPSA24.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)piperazine?
The IUPAC name of 1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)piperazine (CID 21427020) is 1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)piperazine.
What is the SMILES notation for 1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)piperazine?
The canonical SMILES for 1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)piperazine is Cn1c(-c2ccccc2)cc(N2CCNCC2)[n+]1C.
What is the InChIKey of 1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)piperazine?
The InChIKey is FHAWGOMCCULNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N4/c1-17-14(13-6-4-3-5-7-13)12-15(18(17)2)19-10-8-16-9-11-19/h3-7,12,16H,8-11H2,1-2H3/q+1.
What are the key properties of 1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)piperazine?
1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)piperazine has a molecular weight of 257.36 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dimethyl-5-phenylpyrazol-2-ium-3-yl)piperazine is sourced from PubChem (CID 21427020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).