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

C18H21FN4O3 — CID 19471293

IUPAC3-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C(=O)N2CCN(Cc3ccccc3F)CC2)cn1
InChIInChI=1S/C18H21FN4O3/c19-16-4-2-1-3-14(16)12-21-7-9-22(10-8-21)18(26)15-11-20-23(13-15)6-5-17(24)25/h1-4,11,13H,5-10,12H2,(H,24,25)
InChIKeyQIVPQJUQRHKGDC-UHFFFAOYSA-N
MW360.39 g/mol
LogP1.45
Rot. Bonds6

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

3-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid (PubChem CID 19471293) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is 3-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
PubChem CID19471293
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name3-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C(=O)N2CCN(Cc3ccccc3F)CC2)cn1
InChIInChI=1S/C18H21FN4O3/c19-16-4-2-1-3-14(16)12-21-7-9-22(10-8-21)18(26)15-11-20-23(13-15)6-5-17(24)25/h1-4,11,13H,5-10,12H2,(H,24,25)
InChIKeyQIVPQJUQRHKGDC-UHFFFAOYSA-N
XLogP1.45
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19471297
3-[4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19471313
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482886
(3,5-dichlorophenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 27756291
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid
CID 82122743
1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483079
(1-benzylpyrazol-4-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226790
[2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 9467029
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 126476310
2-[3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492258
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
CID 146048643
[2-(difluoromethyl)pyrazol-3-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19479126

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid (CID 19471293) is 3-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(C(=O)N2CCN(Cc3ccccc3F)CC2)cn1.
What is the InChIKey of 3-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The InChIKey is QIVPQJUQRHKGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3/c19-16-4-2-1-3-14(16)12-21-7-9-22(10-8-21)18(26)15-11-20-23(13-15)6-5-17(24)25/h1-4,11,13H,5-10,12H2,(H,24,25).
What are the key properties of 3-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
3-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid has a molecular weight of 360.39 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19471293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).