4-(2-butoxy-5-octylphenyl)sulfanyl-5-(2-chloro-5-hydroxyanilino)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-3-one

C33H37Cl4N3O3S — CID 91148880

IUPAC4-(2-butoxy-5-octylphenyl)sulfanyl-5-(2-chloro-5-hydroxyanilino)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-3-one
SMILESCCCCCCCCc1ccc(OCCCC)c(Sc2c(Nc3cc(O)ccc3Cl)[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c2=O)c1
InChIInChI=1S/C33H37Cl4N3O3S/c1-3-5-7-8-9-10-11-21-12-15-28(43-16-6-4-2)29(17-21)44-31-32(38-27-20-23(41)13-14-24(27)35)39-40(33(31)42)30-25(36)18-22(34)19-26(30)37/h12-15,17-20,38-39,41H,3-11,16H2,1-2H3
InChIKeyHYKXUIUPFQATLS-UHFFFAOYSA-N
MW697.56 g/mol
LogP11.46
Rot. Bonds16

About 4-(2-butoxy-5-octylphenyl)sulfanyl-5-(2-chloro-5-hydroxyanilino)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-3-one

4-(2-butoxy-5-octylphenyl)sulfanyl-5-(2-chloro-5-hydroxyanilino)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-3-one (PubChem CID 91148880) has the molecular formula C33H37Cl4N3O3S and a molecular weight of 697.56 g/mol. Its IUPAC name is 4-(2-butoxy-5-octylphenyl)sulfanyl-5-(2-chloro-5-hydroxyanilino)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-butoxy-5-octylphenyl)sulfanyl-5-(2-chloro-5-hydroxyanilino)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-3-one
PubChem CID91148880
Molecular FormulaC33H37Cl4N3O3S
Molecular Weight697.56 g/mol
Exact Mass695.13
IUPAC Name4-(2-butoxy-5-octylphenyl)sulfanyl-5-(2-chloro-5-hydroxyanilino)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-3-one
SMILESCCCCCCCCc1ccc(OCCCC)c(Sc2c(Nc3cc(O)ccc3Cl)[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c2=O)c1
InChIInChI=1S/C33H37Cl4N3O3S/c1-3-5-7-8-9-10-11-21-12-15-28(43-16-6-4-2)29(17-21)44-31-32(38-27-20-23(41)13-14-24(27)35)39-40(33(31)42)30-25(36)18-22(34)19-26(30)37/h12-15,17-20,38-39,41H,3-11,16H2,1-2H3
InChIKeyHYKXUIUPFQATLS-UHFFFAOYSA-N
XLogP11.46
TPSA79.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.56
LogP ≤ 511.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-(2-butoxy-5-octylphenyl)sulfanyl-5-(2-chloro-5-hydroxyanilino)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-(2-butoxy-5-octylphenyl)sulfanyl-5-(2-chloro-5-hydroxyanilino)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-3-one (CID 91148880) is 4-(2-butoxy-5-octylphenyl)sulfanyl-5-(2-chloro-5-hydroxyanilino)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2-butoxy-5-octylphenyl)sulfanyl-5-(2-chloro-5-hydroxyanilino)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-(2-butoxy-5-octylphenyl)sulfanyl-5-(2-chloro-5-hydroxyanilino)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-3-one is CCCCCCCCc1ccc(OCCCC)c(Sc2c(Nc3cc(O)ccc3Cl)[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c2=O)c1.
What is the InChIKey of 4-(2-butoxy-5-octylphenyl)sulfanyl-5-(2-chloro-5-hydroxyanilino)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-3-one?
The InChIKey is HYKXUIUPFQATLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl4N3O3S/c1-3-5-7-8-9-10-11-21-12-15-28(43-16-6-4-2)29(17-21)44-31-32(38-27-20-23(41)13-14-24(27)35)39-40(33(31)42)30-25(36)18-22(34)19-26(30)37/h12-15,17-20,38-39,41H,3-11,16H2,1-2H3.
What are the key properties of 4-(2-butoxy-5-octylphenyl)sulfanyl-5-(2-chloro-5-hydroxyanilino)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-3-one?
4-(2-butoxy-5-octylphenyl)sulfanyl-5-(2-chloro-5-hydroxyanilino)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-3-one has a molecular weight of 697.56 g/mol, XLogP of 11.46, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxy-5-octylphenyl)sulfanyl-5-(2-chloro-5-hydroxyanilino)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 91148880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).