2-[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid

C18H20F2N4O3 — CID 19504584

IUPAC2-[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1cc(C(=O)N2CCN(Cc3cccc(F)c3F)CC2)cn1
InChIInChI=1S/C18H20F2N4O3/c1-12(18(26)27)24-11-14(9-21-24)17(25)23-7-5-22(6-8-23)10-13-3-2-4-15(19)16(13)20/h2-4,9,11-12H,5-8,10H2,1H3,(H,26,27)
InChIKeyCRQLAZAVNLJKAH-UHFFFAOYSA-N
MW378.38 g/mol
LogP1.76
Rot. Bonds5

About 2-[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid

2-[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid (PubChem CID 19504584) has the molecular formula C18H20F2N4O3 and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
PubChem CID19504584
Molecular FormulaC18H20F2N4O3
Molecular Weight378.38 g/mol
Exact Mass378.15
IUPAC Name2-[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1cc(C(=O)N2CCN(Cc3cccc(F)c3F)CC2)cn1
InChIInChI=1S/C18H20F2N4O3/c1-12(18(26)27)24-11-14(9-21-24)17(25)23-7-5-22(6-8-23)10-13-3-2-4-15(19)16(13)20/h2-4,9,11-12H,5-8,10H2,1H3,(H,26,27)
InChIKeyCRQLAZAVNLJKAH-UHFFFAOYSA-N
XLogP1.76
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid (CID 19504584) is 2-[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid is CC(C(=O)O)n1cc(C(=O)N2CCN(Cc3cccc(F)c3F)CC2)cn1.
What is the InChIKey of 2-[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The InChIKey is CRQLAZAVNLJKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O3/c1-12(18(26)27)24-11-14(9-21-24)17(25)23-7-5-22(6-8-23)10-13-3-2-4-15(19)16(13)20/h2-4,9,11-12H,5-8,10H2,1H3,(H,26,27).
What are the key properties of 2-[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
2-[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid has a molecular weight of 378.38 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2,3-difluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19504584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).