3-[4-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid

C18H20Cl2N4O3 — CID 19471297

IUPAC3-[4-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)cn1
InChIInChI=1S/C18H20Cl2N4O3/c19-15-2-1-3-16(20)14(15)12-22-6-8-23(9-7-22)18(27)13-10-21-24(11-13)5-4-17(25)26/h1-3,10-11H,4-9,12H2,(H,25,26)
InChIKeyVGIYOPJMBQHZEK-UHFFFAOYSA-N
MW411.29 g/mol
LogP2.62
Rot. Bonds6

About 3-[4-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid

3-[4-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid (PubChem CID 19471297) has the molecular formula C18H20Cl2N4O3 and a molecular weight of 411.29 g/mol. Its IUPAC name is 3-[4-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
PubChem CID19471297
Molecular FormulaC18H20Cl2N4O3
Molecular Weight411.29 g/mol
Exact Mass410.09
IUPAC Name3-[4-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(C(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)cn1
InChIInChI=1S/C18H20Cl2N4O3/c19-15-2-1-3-16(20)14(15)12-22-6-8-23(9-7-22)18(27)13-10-21-24(11-13)5-4-17(25)26/h1-3,10-11H,4-9,12H2,(H,25,26)
InChIKeyVGIYOPJMBQHZEK-UHFFFAOYSA-N
XLogP2.62
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483079
3-[4-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19471293
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
(1-benzylpyrazol-4-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226790
[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-cyclopropylmethanone
CID 46564681
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 9183476
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 19329498
(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19478940
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 55901774
2-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazol-1-yl]acetic acid
CID 19622022
N-benzyl-2-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]acetamide
CID 30458634

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid (CID 19471297) is 3-[4-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(C(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)cn1.
What is the InChIKey of 3-[4-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The InChIKey is VGIYOPJMBQHZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O3/c19-15-2-1-3-16(20)14(15)12-22-6-8-23(9-7-22)18(27)13-10-21-24(11-13)5-4-17(25)26/h1-3,10-11H,4-9,12H2,(H,25,26).
What are the key properties of 3-[4-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
3-[4-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid has a molecular weight of 411.29 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(2,6-dichlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19471297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).