ethyl 1-(1,3-benzothiazol-2-yl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate

C19H11F4N3O2S — CID 1324654

IUPACethyl 1-(1,3-benzothiazol-2-yl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccccc3s2)c1-c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C19H11F4N3O2S/c1-2-28-18(27)10-8-24-26(19-25-12-5-3-4-6-13(12)29-19)17(10)9-7-11(20)15(22)16(23)14(9)21/h3-8H,2H2,1H3
InChIKeyAURZJNQRUJGDER-UHFFFAOYSA-N
MW421.38 g/mol
LogP4.88
Rot. Bonds4

About ethyl 1-(1,3-benzothiazol-2-yl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate

ethyl 1-(1,3-benzothiazol-2-yl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate (PubChem CID 1324654) has the molecular formula C19H11F4N3O2S and a molecular weight of 421.38 g/mol. Its IUPAC name is ethyl 1-(1,3-benzothiazol-2-yl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-benzothiazol-2-yl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate
PubChem CID1324654
Molecular FormulaC19H11F4N3O2S
Molecular Weight421.38 g/mol
Exact Mass421.05
IUPAC Nameethyl 1-(1,3-benzothiazol-2-yl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccccc3s2)c1-c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C19H11F4N3O2S/c1-2-28-18(27)10-8-24-26(19-25-12-5-3-4-6-13(12)29-19)17(10)9-7-11(20)15(22)16(23)14(9)21/h3-8H,2H2,1H3
InChIKeyAURZJNQRUJGDER-UHFFFAOYSA-N
XLogP4.88
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-benzothiazol-2-yl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(1,3-benzothiazol-2-yl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate (CID 1324654) is ethyl 1-(1,3-benzothiazol-2-yl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-benzothiazol-2-yl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(1,3-benzothiazol-2-yl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc3ccccc3s2)c1-c1cc(F)c(F)c(F)c1F.
What is the InChIKey of ethyl 1-(1,3-benzothiazol-2-yl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate?
The InChIKey is AURZJNQRUJGDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F4N3O2S/c1-2-28-18(27)10-8-24-26(19-25-12-5-3-4-6-13(12)29-19)17(10)9-7-11(20)15(22)16(23)14(9)21/h3-8H,2H2,1H3.
What are the key properties of ethyl 1-(1,3-benzothiazol-2-yl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate?
ethyl 1-(1,3-benzothiazol-2-yl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate has a molecular weight of 421.38 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-benzothiazol-2-yl)-5-(2,3,4,5-tetrafluorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 1324654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).