3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid;ethane

C18H26N4O2 — CID 164879177

IUPAC3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid;ethane
SMILESCC.Cc1n[nH]c(C)c1N1CCN(c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C16H20N4O2.C2H6/c1-11-15(12(2)18-17-11)20-8-6-19(7-9-20)14-5-3-4-13(10-14)16(21)22;1-2/h3-5,10H,6-9H2,1-2H3,(H,17,18)(H,21,22);1-2H3
InChIKeyIODDJPSJPJSDFI-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.08
Rot. Bonds3

About 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid;ethane

3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid;ethane (PubChem CID 164879177) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid;ethane.

Molecular Properties

Compound Name3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid;ethane
PubChem CID164879177
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid;ethane
SMILESCC.Cc1n[nH]c(C)c1N1CCN(c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C16H20N4O2.C2H6/c1-11-15(12(2)18-17-11)20-8-6-19(7-9-20)14-5-3-4-13(10-14)16(21)22;1-2/h3-5,10H,6-9H2,1-2H3,(H,17,18)(H,21,22);1-2H3
InChIKeyIODDJPSJPJSDFI-UHFFFAOYSA-N
XLogP3.08
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid;ethane?
The IUPAC name of 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid;ethane (CID 164879177) is 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid;ethane.
What is the SMILES notation for 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid;ethane?
The canonical SMILES for 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid;ethane is CC.Cc1n[nH]c(C)c1N1CCN(c2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid;ethane?
The InChIKey is IODDJPSJPJSDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2.C2H6/c1-11-15(12(2)18-17-11)20-8-6-19(7-9-20)14-5-3-4-13(10-14)16(21)22;1-2/h3-5,10H,6-9H2,1-2H3,(H,17,18)(H,21,22);1-2H3.
What are the key properties of 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid;ethane?
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid;ethane has a molecular weight of 330.43 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid;ethane is sourced from PubChem (CID 164879177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).