4-[3-(2,3-dichlorophenyl)-1-ethylpyrazol-5-yl]-2-methylpiperazine-1-carbaldehyde

C17H20Cl2N4O — CID 142256636

IUPAC4-[3-(2,3-dichlorophenyl)-1-ethylpyrazol-5-yl]-2-methylpiperazine-1-carbaldehyde
SMILESCCn1nc(-c2cccc(Cl)c2Cl)cc1N1CCN(C=O)C(C)C1
InChIInChI=1S/C17H20Cl2N4O/c1-3-23-16(21-7-8-22(11-24)12(2)10-21)9-15(20-23)13-5-4-6-14(18)17(13)19/h4-6,9,11-12H,3,7-8,10H2,1-2H3
InChIKeyCTBHSTUNYWUZGI-UHFFFAOYSA-N
MW367.28 g/mol
LogP3.54
Rot. Bonds4

About 4-[3-(2,3-dichlorophenyl)-1-ethylpyrazol-5-yl]-2-methylpiperazine-1-carbaldehyde

4-[3-(2,3-dichlorophenyl)-1-ethylpyrazol-5-yl]-2-methylpiperazine-1-carbaldehyde (PubChem CID 142256636) has the molecular formula C17H20Cl2N4O and a molecular weight of 367.28 g/mol. Its IUPAC name is 4-[3-(2,3-dichlorophenyl)-1-ethylpyrazol-5-yl]-2-methylpiperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(2,3-dichlorophenyl)-1-ethylpyrazol-5-yl]-2-methylpiperazine-1-carbaldehyde
PubChem CID142256636
Molecular FormulaC17H20Cl2N4O
Molecular Weight367.28 g/mol
Exact Mass366.10
IUPAC Name4-[3-(2,3-dichlorophenyl)-1-ethylpyrazol-5-yl]-2-methylpiperazine-1-carbaldehyde
SMILESCCn1nc(-c2cccc(Cl)c2Cl)cc1N1CCN(C=O)C(C)C1
InChIInChI=1S/C17H20Cl2N4O/c1-3-23-16(21-7-8-22(11-24)12(2)10-21)9-15(20-23)13-5-4-6-14(18)17(13)19/h4-6,9,11-12H,3,7-8,10H2,1-2H3
InChIKeyCTBHSTUNYWUZGI-UHFFFAOYSA-N
XLogP3.54
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-dichlorophenyl)-1-ethylpyrazol-5-yl]-2-methylpiperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(2,3-dichlorophenyl)-1-ethylpyrazol-5-yl]-2-methylpiperazine-1-carbaldehyde (CID 142256636) is 4-[3-(2,3-dichlorophenyl)-1-ethylpyrazol-5-yl]-2-methylpiperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(2,3-dichlorophenyl)-1-ethylpyrazol-5-yl]-2-methylpiperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(2,3-dichlorophenyl)-1-ethylpyrazol-5-yl]-2-methylpiperazine-1-carbaldehyde is CCn1nc(-c2cccc(Cl)c2Cl)cc1N1CCN(C=O)C(C)C1.
What is the InChIKey of 4-[3-(2,3-dichlorophenyl)-1-ethylpyrazol-5-yl]-2-methylpiperazine-1-carbaldehyde?
The InChIKey is CTBHSTUNYWUZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N4O/c1-3-23-16(21-7-8-22(11-24)12(2)10-21)9-15(20-23)13-5-4-6-14(18)17(13)19/h4-6,9,11-12H,3,7-8,10H2,1-2H3.
What are the key properties of 4-[3-(2,3-dichlorophenyl)-1-ethylpyrazol-5-yl]-2-methylpiperazine-1-carbaldehyde?
4-[3-(2,3-dichlorophenyl)-1-ethylpyrazol-5-yl]-2-methylpiperazine-1-carbaldehyde has a molecular weight of 367.28 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3-dichlorophenyl)-1-ethylpyrazol-5-yl]-2-methylpiperazine-1-carbaldehyde is sourced from PubChem (CID 142256636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).