[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[4-(3-ethyl-2-methylhex-5-enyl)piperazin-1-yl]methanone

C30H35Cl3N4O — CID 166948825

IUPAC[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[4-(3-ethyl-2-methylhex-5-enyl)piperazin-1-yl]methanone
SMILESC=CCC(CC)C(C)CN1CCN(C(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1
InChIInChI=1S/C30H35Cl3N4O/c1-5-7-22(6-2)20(3)19-35-14-16-36(17-15-35)30(38)28-21(4)29(23-8-10-24(31)11-9-23)37(34-28)27-13-12-25(32)18-26(27)33/h5,8-13,18,20,22H,1,6-7,14-17,19H2,2-4H3
InChIKeyYITFXZGDXALLGI-UHFFFAOYSA-N
MW574.00 g/mol
LogP7.80
Rot. Bonds9

About [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[4-(3-ethyl-2-methylhex-5-enyl)piperazin-1-yl]methanone

[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[4-(3-ethyl-2-methylhex-5-enyl)piperazin-1-yl]methanone (PubChem CID 166948825) has the molecular formula C30H35Cl3N4O and a molecular weight of 574.00 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[4-(3-ethyl-2-methylhex-5-enyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[4-(3-ethyl-2-methylhex-5-enyl)piperazin-1-yl]methanone
PubChem CID166948825
Molecular FormulaC30H35Cl3N4O
Molecular Weight574.00 g/mol
Exact Mass572.19
IUPAC Name[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[4-(3-ethyl-2-methylhex-5-enyl)piperazin-1-yl]methanone
SMILESC=CCC(CC)C(C)CN1CCN(C(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1
InChIInChI=1S/C30H35Cl3N4O/c1-5-7-22(6-2)20(3)19-35-14-16-36(17-15-35)30(38)28-21(4)29(23-8-10-24(31)11-9-23)37(34-28)27-13-12-25(32)18-26(27)33/h5,8-13,18,20,22H,1,6-7,14-17,19H2,2-4H3
InChIKeyYITFXZGDXALLGI-UHFFFAOYSA-N
XLogP7.80
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.00
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[4-(3-ethyl-2-methylhex-5-enyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[4-(3-ethyl-2-methylhex-5-enyl)piperazin-1-yl]methanone (CID 166948825) is [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[4-(3-ethyl-2-methylhex-5-enyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[4-(3-ethyl-2-methylhex-5-enyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[4-(3-ethyl-2-methylhex-5-enyl)piperazin-1-yl]methanone is C=CCC(CC)C(C)CN1CCN(C(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)CC1.
What is the InChIKey of [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[4-(3-ethyl-2-methylhex-5-enyl)piperazin-1-yl]methanone?
The InChIKey is YITFXZGDXALLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl3N4O/c1-5-7-22(6-2)20(3)19-35-14-16-36(17-15-35)30(38)28-21(4)29(23-8-10-24(31)11-9-23)37(34-28)27-13-12-25(32)18-26(27)33/h5,8-13,18,20,22H,1,6-7,14-17,19H2,2-4H3.
What are the key properties of [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[4-(3-ethyl-2-methylhex-5-enyl)piperazin-1-yl]methanone?
[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[4-(3-ethyl-2-methylhex-5-enyl)piperazin-1-yl]methanone has a molecular weight of 574.00 g/mol, XLogP of 7.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-[4-(3-ethyl-2-methylhex-5-enyl)piperazin-1-yl]methanone is sourced from PubChem (CID 166948825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).