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

C18H21ClN4O3 — CID 19504666

IUPAC2-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1cc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cn1
InChIInChI=1S/C18H21ClN4O3/c1-13(18(25)26)23-12-15(10-20-23)17(24)22-7-5-21(6-8-22)11-14-3-2-4-16(19)9-14/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,25,26)
InChIKeyAMXSLRBIUQTJFM-UHFFFAOYSA-N
MW376.84 g/mol
LogP2.14
Rot. Bonds5

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

2-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid (PubChem CID 19504666) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is 2-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
PubChem CID19504666
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Name2-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1cc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cn1
InChIInChI=1S/C18H21ClN4O3/c1-13(18(25)26)23-12-15(10-20-23)17(24)22-7-5-21(6-8-22)11-14-3-2-4-16(19)9-14/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,25,26)
InChIKeyAMXSLRBIUQTJFM-UHFFFAOYSA-N
XLogP2.14
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 52.14
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
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 9183476
2-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19504583
(2R)-2-(4-chloropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 95895449
2-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19622148
2-[4-[[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504765
(3-chlorophenyl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 873489
1-[1-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19470922
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 31619646
3-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502539
(4-chloro-1-methylpyrazol-3-yl)-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19279143
3-(4-bromopyrazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 19540291

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid (CID 19504666) is 2-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid is CC(C(=O)O)n1cc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cn1.
What is the InChIKey of 2-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
The InChIKey is AMXSLRBIUQTJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-13(18(25)26)23-12-15(10-20-23)17(24)22-7-5-21(6-8-22)11-14-3-2-4-16(19)9-14/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,25,26).
What are the key properties of 2-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid?
2-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid has a molecular weight of 376.84 g/mol, XLogP of 2.14, 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-chlorophenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19504666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).