[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-(octadecylamino)methanol

C35H50Cl3N3O — CID 155004417

IUPAC[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-(octadecylamino)methanol
SMILESCCCCCCCCCCCCCCCCCCNC(O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C35H50Cl3N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-39-35(42)33-27(2)34(28-19-21-29(36)22-20-28)41(40-33)32-24-23-30(37)26-31(32)38/h19-24,26,35,39,42H,3-18,25H2,1-2H3
InChIKeyCUXCHEMHAGOLLZ-UHFFFAOYSA-N
MW635.16 g/mol
LogP11.65
Rot. Bonds21

About [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-(octadecylamino)methanol

[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-(octadecylamino)methanol (PubChem CID 155004417) has the molecular formula C35H50Cl3N3O and a molecular weight of 635.16 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-(octadecylamino)methanol.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-(octadecylamino)methanol
PubChem CID155004417
Molecular FormulaC35H50Cl3N3O
Molecular Weight635.16 g/mol
Exact Mass633.30
IUPAC Name[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-(octadecylamino)methanol
SMILESCCCCCCCCCCCCCCCCCCNC(O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C35H50Cl3N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-39-35(42)33-27(2)34(28-19-21-29(36)22-20-28)41(40-33)32-24-23-30(37)26-31(32)38/h19-24,26,35,39,42H,3-18,25H2,1-2H3
InChIKeyCUXCHEMHAGOLLZ-UHFFFAOYSA-N
XLogP11.65
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.16
LogP ≤ 511.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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]-(octadecylamino)methanol?
The IUPAC name of [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-(octadecylamino)methanol (CID 155004417) is [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-(octadecylamino)methanol.
What is the SMILES notation for [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-(octadecylamino)methanol?
The canonical SMILES for [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-(octadecylamino)methanol is CCCCCCCCCCCCCCCCCCNC(O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-(octadecylamino)methanol?
The InChIKey is CUXCHEMHAGOLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50Cl3N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-39-35(42)33-27(2)34(28-19-21-29(36)22-20-28)41(40-33)32-24-23-30(37)26-31(32)38/h19-24,26,35,39,42H,3-18,25H2,1-2H3.
What are the key properties of [5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-(octadecylamino)methanol?
[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-(octadecylamino)methanol has a molecular weight of 635.16 g/mol, XLogP of 11.65, 21 rotatable bonds, 2 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]-(octadecylamino)methanol is sourced from PubChem (CID 155004417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).