3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-2-fluorobenzoic acid

C16H19FN4O2 — CID 164879193

IUPAC3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-2-fluorobenzoic acid
SMILESCc1n[nH]c(C)c1N1CCN(c2cccc(C(=O)O)c2F)CC1
InChIInChI=1S/C16H19FN4O2/c1-10-15(11(2)19-18-10)21-8-6-20(7-9-21)13-5-3-4-12(14(13)17)16(22)23/h3-5H,6-9H2,1-2H3,(H,18,19)(H,22,23)
InChIKeyPDXXFEZAKUZQHD-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.19
Rot. Bonds3

About 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-2-fluorobenzoic acid

3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-2-fluorobenzoic acid (PubChem CID 164879193) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-2-fluorobenzoic acid
PubChem CID164879193
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-2-fluorobenzoic acid
SMILESCc1n[nH]c(C)c1N1CCN(c2cccc(C(=O)O)c2F)CC1
InChIInChI=1S/C16H19FN4O2/c1-10-15(11(2)19-18-10)21-8-6-20(7-9-21)13-5-3-4-12(14(13)17)16(22)23/h3-5H,6-9H2,1-2H3,(H,18,19)(H,22,23)
InChIKeyPDXXFEZAKUZQHD-UHFFFAOYSA-N
XLogP2.19
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.19
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]-2-fluorobenzoic acid?
The IUPAC name of 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-2-fluorobenzoic acid (CID 164879193) is 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-2-fluorobenzoic acid is Cc1n[nH]c(C)c1N1CCN(c2cccc(C(=O)O)c2F)CC1.
What is the InChIKey of 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-2-fluorobenzoic acid?
The InChIKey is PDXXFEZAKUZQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2/c1-10-15(11(2)19-18-10)21-8-6-20(7-9-21)13-5-3-4-12(14(13)17)16(22)23/h3-5H,6-9H2,1-2H3,(H,18,19)(H,22,23).
What are the key properties of 3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-2-fluorobenzoic acid?
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-2-fluorobenzoic acid has a molecular weight of 318.35 g/mol, XLogP of 2.19, 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]-2-fluorobenzoic acid is sourced from PubChem (CID 164879193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).