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

C16H20N4O2 — CID 164879178

IUPAC3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid
SMILESCc1n[nH]c(C)c1N1CCN(c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C16H20N4O2/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/h3-5,10H,6-9H2,1-2H3,(H,17,18)(H,21,22)
InChIKeyFMDIDNFNJFRIIL-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.05
Rot. Bonds3

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

3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid (PubChem CID 164879178) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid
PubChem CID164879178
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid
SMILESCc1n[nH]c(C)c1N1CCN(c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C16H20N4O2/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/h3-5,10H,6-9H2,1-2H3,(H,17,18)(H,21,22)
InChIKeyFMDIDNFNJFRIIL-UHFFFAOYSA-N
XLogP2.05
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.05
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?
The IUPAC name of 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid (CID 164879178) is 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid is 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?
The InChIKey is FMDIDNFNJFRIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/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/h3-5,10H,6-9H2,1-2H3,(H,17,18)(H,21,22).
What are the key properties of 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid?
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]benzoic acid has a molecular weight of 300.36 g/mol, XLogP of 2.05, 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 is sourced from PubChem (CID 164879178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).