acetic acid;1-(5-methyl-2-phenylpyrazol-3-yl)piperazine

C16H22N4O2 — CID 66996809

IUPACacetic acid;1-(5-methyl-2-phenylpyrazol-3-yl)piperazine
SMILESCC(=O)O.Cc1cc(N2CCNCC2)n(-c2ccccc2)n1
InChIInChI=1S/C14H18N4.C2H4O2/c1-12-11-14(17-9-7-15-8-10-17)18(16-12)13-5-3-2-4-6-13;1-2(3)4/h2-6,11,15H,7-10H2,1H3;1H3,(H,3,4)
InChIKeyNKPSQBBLWIJJDV-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.68
Rot. Bonds2

About acetic acid;1-(5-methyl-2-phenylpyrazol-3-yl)piperazine

acetic acid;1-(5-methyl-2-phenylpyrazol-3-yl)piperazine (PubChem CID 66996809) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is acetic acid;1-(5-methyl-2-phenylpyrazol-3-yl)piperazine.

Molecular Properties

Compound Nameacetic acid;1-(5-methyl-2-phenylpyrazol-3-yl)piperazine
PubChem CID66996809
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Nameacetic acid;1-(5-methyl-2-phenylpyrazol-3-yl)piperazine
SMILESCC(=O)O.Cc1cc(N2CCNCC2)n(-c2ccccc2)n1
InChIInChI=1S/C14H18N4.C2H4O2/c1-12-11-14(17-9-7-15-8-10-17)18(16-12)13-5-3-2-4-6-13;1-2(3)4/h2-6,11,15H,7-10H2,1H3;1H3,(H,3,4)
InChIKeyNKPSQBBLWIJJDV-UHFFFAOYSA-N
XLogP1.68
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1-(5-methyl-2-phenylpyrazol-3-yl)piperazine?
The IUPAC name of acetic acid;1-(5-methyl-2-phenylpyrazol-3-yl)piperazine (CID 66996809) is acetic acid;1-(5-methyl-2-phenylpyrazol-3-yl)piperazine.
What is the SMILES notation for acetic acid;1-(5-methyl-2-phenylpyrazol-3-yl)piperazine?
The canonical SMILES for acetic acid;1-(5-methyl-2-phenylpyrazol-3-yl)piperazine is CC(=O)O.Cc1cc(N2CCNCC2)n(-c2ccccc2)n1.
What is the InChIKey of acetic acid;1-(5-methyl-2-phenylpyrazol-3-yl)piperazine?
The InChIKey is NKPSQBBLWIJJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4.C2H4O2/c1-12-11-14(17-9-7-15-8-10-17)18(16-12)13-5-3-2-4-6-13;1-2(3)4/h2-6,11,15H,7-10H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-(5-methyl-2-phenylpyrazol-3-yl)piperazine?
acetic acid;1-(5-methyl-2-phenylpyrazol-3-yl)piperazine has a molecular weight of 302.38 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-(5-methyl-2-phenylpyrazol-3-yl)piperazine is sourced from PubChem (CID 66996809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).