4-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid

C19H18Cl2N4O5 — CID 166034022

IUPAC4-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(c2ncc(Cl)cc2[N+](=O)[O-])C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H18Cl2N4O5/c20-13-3-1-12(2-4-13)16-11-23(17(26)5-6-18(27)28)7-8-24(16)19-15(25(29)30)9-14(21)10-22-19/h1-4,9-10,16H,5-8,11H2,(H,27,28)
InChIKeyYZSISRHMVZICNF-UHFFFAOYSA-N
MW453.28 g/mol
LogP3.55
Rot. Bonds6

About 4-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid

4-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 166034022) has the molecular formula C19H18Cl2N4O5 and a molecular weight of 453.28 g/mol. Its IUPAC name is 4-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
PubChem CID166034022
Molecular FormulaC19H18Cl2N4O5
Molecular Weight453.28 g/mol
Exact Mass452.07
IUPAC Name4-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(c2ncc(Cl)cc2[N+](=O)[O-])C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H18Cl2N4O5/c20-13-3-1-12(2-4-13)16-11-23(17(26)5-6-18(27)28)7-8-24(16)19-15(25(29)30)9-14(21)10-22-19/h1-4,9-10,16H,5-8,11H2,(H,27,28)
InChIKeyYZSISRHMVZICNF-UHFFFAOYSA-N
XLogP3.55
TPSA116.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.28
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-oxopropanoic acid
CID 166034001
3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2,2-dimethylpropyl)piperazin-1-yl]-3-oxopropanoic acid
CID 166034014
3-[(5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(2-methylpropyl)piperazin-1-yl]-3-oxopropanoic acid
CID 166034019
3-[(3R,5S)-4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)-5-(cyclopentylmethyl)piperazin-1-yl]-3-oxopropanoic acid
CID 166034039
3-(4-Chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one
CID 142827434
3-[4-(3-Amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-propan-2-ylpiperazin-1-yl]-3-oxopropanoic acid
CID 166033975
2-[4-(3-Amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 166033977
2-[[4-(3-Amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]amino]acetic acid
CID 166033982
4-[4-(3-Amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 166033983
3-[4-(3-Amino-5-chloro-2-pyridinyl)-5-(4-chlorophenyl)-2-(2-methylpropyl)piperazin-1-yl]-3-oxopropanoic acid
CID 166033985
(1S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 166033991
(2S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 166033999

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid (CID 166034022) is 4-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCN(c2ncc(Cl)cc2[N+](=O)[O-])C(c2ccc(Cl)cc2)C1.
What is the InChIKey of 4-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is YZSISRHMVZICNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O5/c20-13-3-1-12(2-4-13)16-11-23(17(26)5-6-18(27)28)7-8-24(16)19-15(25(29)30)9-14(21)10-22-19/h1-4,9-10,16H,5-8,11H2,(H,27,28).
What are the key properties of 4-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid?
4-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 453.28 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-3-nitro-2-pyridinyl)-3-(4-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 166034022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).