5-(4-chlorophenyl)-3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-methylpyrazole

C22H19Cl5N2O3 — CID 58361136

IUPAC5-(4-chlorophenyl)-3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-methylpyrazole
SMILESCn1nc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H19Cl5N2O3/c1-29-19(14-3-5-15(23)6-4-14)13-21(28-29)31-8-2-9-32-22-17(24)11-16(12-18(22)25)30-10-7-20(26)27/h3-7,11-13H,2,8-10H2,1H3
InChIKeyMQWGAZBGLPURHL-UHFFFAOYSA-N
MW536.67 g/mol
LogP7.59
Rot. Bonds10

About 5-(4-chlorophenyl)-3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-methylpyrazole

5-(4-chlorophenyl)-3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-methylpyrazole (PubChem CID 58361136) has the molecular formula C22H19Cl5N2O3 and a molecular weight of 536.67 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-methylpyrazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-methylpyrazole
PubChem CID58361136
Molecular FormulaC22H19Cl5N2O3
Molecular Weight536.67 g/mol
Exact Mass533.98
IUPAC Name5-(4-chlorophenyl)-3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-methylpyrazole
SMILESCn1nc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H19Cl5N2O3/c1-29-19(14-3-5-15(23)6-4-14)13-21(28-29)31-8-2-9-32-22-17(24)11-16(12-18(22)25)30-10-7-20(26)27/h3-7,11-13H,2,8-10H2,1H3
InChIKeyMQWGAZBGLPURHL-UHFFFAOYSA-N
XLogP7.59
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-methylpyrazole?
The IUPAC name of 5-(4-chlorophenyl)-3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-methylpyrazole (CID 58361136) is 5-(4-chlorophenyl)-3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-methylpyrazole.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-methylpyrazole?
The canonical SMILES for 5-(4-chlorophenyl)-3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-methylpyrazole is Cn1nc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-methylpyrazole?
The InChIKey is MQWGAZBGLPURHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl5N2O3/c1-29-19(14-3-5-15(23)6-4-14)13-21(28-29)31-8-2-9-32-22-17(24)11-16(12-18(22)25)30-10-7-20(26)27/h3-7,11-13H,2,8-10H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-methylpyrazole?
5-(4-chlorophenyl)-3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-methylpyrazole has a molecular weight of 536.67 g/mol, XLogP of 7.59, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-methylpyrazole is sourced from PubChem (CID 58361136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).