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

C18H20ClFN4O3 — CID 19504583

IUPAC2-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1cc(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)cn1
InChIInChI=1S/C18H20ClFN4O3/c1-12(18(26)27)24-11-14(9-21-24)17(25)23-6-4-22(5-7-23)10-13-2-3-15(20)8-16(13)19/h2-3,8-9,11-12H,4-7,10H2,1H3,(H,26,27)
InChIKeyUUGIUTHSIRQXGO-UHFFFAOYSA-N
MW394.83 g/mol
LogP2.28
Rot. Bonds5

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

2-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid (PubChem CID 19504583) has the molecular formula C18H20ClFN4O3 and a molecular weight of 394.83 g/mol. Its IUPAC name is 2-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
PubChem CID19504583
Molecular FormulaC18H20ClFN4O3
Molecular Weight394.83 g/mol
Exact Mass394.12
IUPAC Name2-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1cc(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)cn1
InChIInChI=1S/C18H20ClFN4O3/c1-12(18(26)27)24-11-14(9-21-24)17(25)23-6-4-22(5-7-23)10-13-2-3-15(20)8-16(13)19/h2-3,8-9,11-12H,4-7,10H2,1H3,(H,26,27)
InChIKeyUUGIUTHSIRQXGO-UHFFFAOYSA-N
XLogP2.28
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19504657
2-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19504666
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
2-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19622148
2-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504685
(2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119853350
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 56817573
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 19291042
(4-bromo-1-ethylpyrazol-5-yl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19478906
N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 39008817
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 17249551
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone
CID 19279205

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid (CID 19504583) is 2-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid is CC(C(=O)O)n1cc(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)cn1.
What is the InChIKey of 2-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The InChIKey is UUGIUTHSIRQXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O3/c1-12(18(26)27)24-11-14(9-21-24)17(25)23-6-4-22(5-7-23)10-13-2-3-15(20)8-16(13)19/h2-3,8-9,11-12H,4-7,10H2,1H3,(H,26,27).
What are the key properties of 2-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
2-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid has a molecular weight of 394.83 g/mol, XLogP of 2.28, 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-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19504583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).