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

C17H22N4O2 — CID 164879184

IUPAC3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N1CCN(c2c(C)n[nH]c2C)CC1
InChIInChI=1S/C17H22N4O2/c1-11-4-5-14(17(22)23)10-15(11)20-6-8-21(9-7-20)16-12(2)18-19-13(16)3/h4-5,10H,6-9H2,1-3H3,(H,18,19)(H,22,23)
InChIKeyFSSNALBCZQRFIJ-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.36
Rot. Bonds3

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

3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-methylbenzoic acid (PubChem CID 164879184) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-methylbenzoic acid
PubChem CID164879184
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N1CCN(c2c(C)n[nH]c2C)CC1
InChIInChI=1S/C17H22N4O2/c1-11-4-5-14(17(22)23)10-15(11)20-6-8-21(9-7-20)16-12(2)18-19-13(16)3/h4-5,10H,6-9H2,1-3H3,(H,18,19)(H,22,23)
InChIKeyFSSNALBCZQRFIJ-UHFFFAOYSA-N
XLogP2.36
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-(trifluoromethyl)benzoic acid
CID 164879147
5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluoro-2-methylbenzoic acid
CID 164879160
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid
CID 164879178
4-chloro-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid
CID 164879180
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-fluorobenzoic acid
CID 164879185
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-2-fluorobenzoic acid
CID 164879193
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-5-fluorobenzoic acid
CID 164879198
2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]terephthalic acid
CID 166629341
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-iodobenzoic acid
CID 166633263
5-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-2-fluorobenzoic acid
CID 164879213
3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-7-yl]-4-fluorobenzoic acid
CID 166631328
3-[(3aR,6aS)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-fluorobenzoic acid
CID 166633118

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-methylbenzoic acid (CID 164879184) is 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1N1CCN(c2c(C)n[nH]c2C)CC1.
What is the InChIKey of 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-methylbenzoic acid?
The InChIKey is FSSNALBCZQRFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-11-4-5-14(17(22)23)10-15(11)20-6-8-21(9-7-20)16-12(2)18-19-13(16)3/h4-5,10H,6-9H2,1-3H3,(H,18,19)(H,22,23).
What are the key properties of 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-methylbenzoic acid?
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-4-methylbenzoic acid has a molecular weight of 314.39 g/mol, XLogP of 2.36, 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]-4-methylbenzoic acid is sourced from PubChem (CID 164879184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).