2-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid

C18H21FN4O3 — CID 19504670

IUPAC2-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1cc(C(=O)N2CCN(Cc3ccccc3F)CC2)cn1
InChIInChI=1S/C18H21FN4O3/c1-13(18(25)26)23-12-15(10-20-23)17(24)22-8-6-21(7-9-22)11-14-4-2-3-5-16(14)19/h2-5,10,12-13H,6-9,11H2,1H3,(H,25,26)
InChIKeyVVCMZEHQSUHHAI-UHFFFAOYSA-N
MW360.39 g/mol
LogP1.63
Rot. Bonds5

About 2-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid

2-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid (PubChem CID 19504670) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is 2-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
PubChem CID19504670
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name2-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1cc(C(=O)N2CCN(Cc3ccccc3F)CC2)cn1
InChIInChI=1S/C18H21FN4O3/c1-13(18(25)26)23-12-15(10-20-23)17(24)22-8-6-21(7-9-22)11-14-4-2-3-5-16(14)19/h2-5,10,12-13H,6-9,11H2,1H3,(H,25,26)
InChIKeyVVCMZEHQSUHHAI-UHFFFAOYSA-N
XLogP1.63
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid (CID 19504670) is 2-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid is CC(C(=O)O)n1cc(C(=O)N2CCN(Cc3ccccc3F)CC2)cn1.
What is the InChIKey of 2-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The InChIKey is VVCMZEHQSUHHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-13(18(25)26)23-12-15(10-20-23)17(24)22-8-6-21(7-9-22)11-14-4-2-3-5-16(14)19/h2-5,10,12-13H,6-9,11H2,1H3,(H,25,26).
What are the key properties of 2-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
2-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid has a molecular weight of 360.39 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19504670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).