[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone

C18H15Cl2N5O4S — CID 19575872

IUPAC[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone
SMILESCn1ncc([N+](=O)[O-])c1C(=O)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1
InChIInChI=1S/C18H15Cl2N5O4S/c1-22-15(12(9-21-22)25(28)29)17(26)23-4-6-24(7-5-23)18(27)16-14(20)11-3-2-10(19)8-13(11)30-16/h2-3,8-9H,4-7H2,1H3
InChIKeyXYMQDADAXCYGKN-UHFFFAOYSA-N
MW468.32 g/mol
LogP3.45
Rot. Bonds3

About [4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone

[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone (PubChem CID 19575872) has the molecular formula C18H15Cl2N5O4S and a molecular weight of 468.32 g/mol. Its IUPAC name is [4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone
PubChem CID19575872
Molecular FormulaC18H15Cl2N5O4S
Molecular Weight468.32 g/mol
Exact Mass467.02
IUPAC Name[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone
SMILESCn1ncc([N+](=O)[O-])c1C(=O)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1
InChIInChI=1S/C18H15Cl2N5O4S/c1-22-15(12(9-21-22)25(28)29)17(26)23-4-6-24(7-5-23)18(27)16-14(20)11-3-2-10(19)8-13(11)30-16/h2-3,8-9H,4-7H2,1H3
InChIKeyXYMQDADAXCYGKN-UHFFFAOYSA-N
XLogP3.45
TPSA101.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.32
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,6-dichloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 17374689
1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 17249025
(3-chloro-1-benzothiophen-2-yl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 2893062
(3,6-dichloro-1-benzothiophen-2-yl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 22772714
(3,6-dichloro-1-benzothiophen-2-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119563072
4-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid
CID 6464389
[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 30339776
(3,6-dichloro-1-benzothiophen-2-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 22196659
[4-(1-adamantyl)piperazin-4-ium-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone
CID 7310795
N-(5-chloro-2-pyridinyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22196762
N-(4-chloro-2-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478348
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 22772753

Frequently Asked Questions

What is the IUPAC name of [4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone?
The IUPAC name of [4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone (CID 19575872) is [4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone.
What is the SMILES notation for [4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone?
The canonical SMILES for [4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone is Cn1ncc([N+](=O)[O-])c1C(=O)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1.
What is the InChIKey of [4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone?
The InChIKey is XYMQDADAXCYGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5O4S/c1-22-15(12(9-21-22)25(28)29)17(26)23-4-6-24(7-5-23)18(27)16-14(20)11-3-2-10(19)8-13(11)30-16/h2-3,8-9H,4-7H2,1H3.
What are the key properties of [4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone?
[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone has a molecular weight of 468.32 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(1-methyl-4-nitropyrazol-5-yl)methanone is sourced from PubChem (CID 19575872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).