butyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate

C18H18Cl2N4O2S — CID 134816796

IUPACbutyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate
SMILESCCCCOC(=O)c1cc(-c2csc(Nc3cc(Cl)cc(Cl)c3)n2)n(C)n1
InChIInChI=1S/C18H18Cl2N4O2S/c1-3-4-5-26-17(25)14-9-16(24(2)23-14)15-10-27-18(22-15)21-13-7-11(19)6-12(20)8-13/h6-10H,3-5H2,1-2H3,(H,21,22)
InChIKeyGUOKICZXOKMAKB-UHFFFAOYSA-N
MW425.34 g/mol
LogP5.55
Rot. Bonds7

About butyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate

butyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate (PubChem CID 134816796) has the molecular formula C18H18Cl2N4O2S and a molecular weight of 425.34 g/mol. Its IUPAC name is butyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namebutyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate
PubChem CID134816796
Molecular FormulaC18H18Cl2N4O2S
Molecular Weight425.34 g/mol
Exact Mass424.05
IUPAC Namebutyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate
SMILESCCCCOC(=O)c1cc(-c2csc(Nc3cc(Cl)cc(Cl)c3)n2)n(C)n1
InChIInChI=1S/C18H18Cl2N4O2S/c1-3-4-5-26-17(25)14-9-16(24(2)23-14)15-10-27-18(22-15)21-13-7-11(19)6-12(20)8-13/h6-10H,3-5H2,1-2H3,(H,21,22)
InChIKeyGUOKICZXOKMAKB-UHFFFAOYSA-N
XLogP5.55
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.34
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 butyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate?
The IUPAC name of butyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate (CID 134816796) is butyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for butyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for butyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate is CCCCOC(=O)c1cc(-c2csc(Nc3cc(Cl)cc(Cl)c3)n2)n(C)n1.
What is the InChIKey of butyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate?
The InChIKey is GUOKICZXOKMAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O2S/c1-3-4-5-26-17(25)14-9-16(24(2)23-14)15-10-27-18(22-15)21-13-7-11(19)6-12(20)8-13/h6-10H,3-5H2,1-2H3,(H,21,22).
What are the key properties of butyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate?
butyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate has a molecular weight of 425.34 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-[2-(3,5-dichloroanilino)-1,3-thiazol-4-yl]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 134816796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).