[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone

C16H17Cl2IN4O — CID 19478863

IUPAC[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone
SMILESCn1ncc(I)c1C(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C16H17Cl2IN4O/c1-21-15(14(19)9-20-21)16(24)23-6-4-22(5-7-23)10-11-2-3-12(17)8-13(11)18/h2-3,8-9H,4-7,10H2,1H3
InChIKeyMVMGMCDDJOFTGD-UHFFFAOYSA-N
MW479.15 g/mol
LogP3.29
Rot. Bonds3

About [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone

[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone (PubChem CID 19478863) has the molecular formula C16H17Cl2IN4O and a molecular weight of 479.15 g/mol. Its IUPAC name is [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone
PubChem CID19478863
Molecular FormulaC16H17Cl2IN4O
Molecular Weight479.15 g/mol
Exact Mass477.98
IUPAC Name[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone
SMILESCn1ncc(I)c1C(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C16H17Cl2IN4O/c1-21-15(14(19)9-20-21)16(24)23-6-4-22(5-7-23)10-11-2-3-12(17)8-13(11)18/h2-3,8-9H,4-7,10H2,1H3
InChIKeyMVMGMCDDJOFTGD-UHFFFAOYSA-N
XLogP3.29
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.15
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 19279232
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 19479072
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476051
(2,4-dichlorophenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331489
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 29096822
2-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485570
(4-bromo-1-ethylpyrazol-5-yl)-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19478906
2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19531523
[4-[(4-chlorophenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19296952
1-[(2,4-dichlorophenyl)methyl]azetidine
CID 127007358
1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 19560339
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone
CID 19296949

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone?
The IUPAC name of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone (CID 19478863) is [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone.
What is the SMILES notation for [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone?
The canonical SMILES for [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone is Cn1ncc(I)c1C(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone?
The InChIKey is MVMGMCDDJOFTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2IN4O/c1-21-15(14(19)9-20-21)16(24)23-6-4-22(5-7-23)10-11-2-3-12(17)8-13(11)18/h2-3,8-9H,4-7,10H2,1H3.
What are the key properties of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone?
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone has a molecular weight of 479.15 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-(4-iodo-1-methylpyrazol-5-yl)methanone is sourced from PubChem (CID 19478863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).