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

C18H20Cl2N4O3 — CID 19504657

IUPAC2-[4-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1cc(C(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cn1
InChIInChI=1S/C18H20Cl2N4O3/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(19)16(20)8-13/h2-3,8-9,11-12H,4-7,10H2,1H3,(H,26,27)
InChIKeyITUNKSCEDPMEMD-UHFFFAOYSA-N
MW411.29 g/mol
LogP2.79
Rot. Bonds5

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

2-[4-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid (PubChem CID 19504657) has the molecular formula C18H20Cl2N4O3 and a molecular weight of 411.29 g/mol. Its IUPAC name is 2-[4-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
PubChem CID19504657
Molecular FormulaC18H20Cl2N4O3
Molecular Weight411.29 g/mol
Exact Mass410.09
IUPAC Name2-[4-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1cc(C(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cn1
InChIInChI=1S/C18H20Cl2N4O3/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(19)16(20)8-13/h2-3,8-9,11-12H,4-7,10H2,1H3,(H,26,27)
InChIKeyITUNKSCEDPMEMD-UHFFFAOYSA-N
XLogP2.79
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19504666
2-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19504583
2-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19622148
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 9183476
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 19478074
3-(4-chloropyrazol-1-yl)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 19540384
3-(4-bromopyrazol-1-yl)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 19540288
(2R)-2-(4-chloropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 95895449
[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 86781778
(1-benzylpyrazol-4-yl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9474985
(2,4-dichlorophenyl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19295205
(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[4-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid (CID 19504657) is 2-[4-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid is CC(C(=O)O)n1cc(C(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cn1.
What is the InChIKey of 2-[4-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The InChIKey is ITUNKSCEDPMEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O3/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(19)16(20)8-13/h2-3,8-9,11-12H,4-7,10H2,1H3,(H,26,27).
What are the key properties of 2-[4-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
2-[4-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid has a molecular weight of 411.29 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19504657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).