4-fluoro-3-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]benzoic acid

C16H19FN4O2 — CID 166626222

IUPAC4-fluoro-3-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]benzoic acid
SMILESCc1[nH]ncc1CN1CCN(c2cc(C(=O)O)ccc2F)CC1
InChIInChI=1S/C16H19FN4O2/c1-11-13(9-18-19-11)10-20-4-6-21(7-5-20)15-8-12(16(22)23)2-3-14(15)17/h2-3,8-9H,4-7,10H2,1H3,(H,18,19)(H,22,23)
InChIKeyAOTONVGAWKWEEV-UHFFFAOYSA-N
MW318.35 g/mol
LogP1.88
Rot. Bonds4

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

4-fluoro-3-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]benzoic acid (PubChem CID 166626222) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is 4-fluoro-3-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]benzoic acid
PubChem CID166626222
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name4-fluoro-3-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]benzoic acid
SMILESCc1[nH]ncc1CN1CCN(c2cc(C(=O)O)ccc2F)CC1
InChIInChI=1S/C16H19FN4O2/c1-11-13(9-18-19-11)10-20-4-6-21(7-5-20)15-8-12(16(22)23)2-3-14(15)17/h2-3,8-9H,4-7,10H2,1H3,(H,18,19)(H,22,23)
InChIKeyAOTONVGAWKWEEV-UHFFFAOYSA-N
XLogP1.88
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-fluoro-3-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]benzoic acid (CID 166626222) is 4-fluoro-3-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]benzoic acid is Cc1[nH]ncc1CN1CCN(c2cc(C(=O)O)ccc2F)CC1.
What is the InChIKey of 4-fluoro-3-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]benzoic acid?
The InChIKey is AOTONVGAWKWEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2/c1-11-13(9-18-19-11)10-20-4-6-21(7-5-20)15-8-12(16(22)23)2-3-14(15)17/h2-3,8-9H,4-7,10H2,1H3,(H,18,19)(H,22,23).
What are the key properties of 4-fluoro-3-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]benzoic acid?
4-fluoro-3-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]benzoic acid has a molecular weight of 318.35 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[4-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 166626222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).