ethyl 4-(1,3-benzothiazole-2-carbonyl)-1-(3-chlorophenyl)pyrazole-3-carboxylate

C20H14ClN3O3S — CID 1214572

IUPACethyl 4-(1,3-benzothiazole-2-carbonyl)-1-(3-chlorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Cl)c2)cc1C(=O)c1nc2ccccc2s1
InChIInChI=1S/C20H14ClN3O3S/c1-2-27-20(26)17-14(11-24(23-17)13-7-5-6-12(21)10-13)18(25)19-22-15-8-3-4-9-16(15)28-19/h3-11H,2H2,1H3
InChIKeyCPXYGHYAYDZGLC-UHFFFAOYSA-N
MW411.87 g/mol
LogP4.54
Rot. Bonds5

About ethyl 4-(1,3-benzothiazole-2-carbonyl)-1-(3-chlorophenyl)pyrazole-3-carboxylate

ethyl 4-(1,3-benzothiazole-2-carbonyl)-1-(3-chlorophenyl)pyrazole-3-carboxylate (PubChem CID 1214572) has the molecular formula C20H14ClN3O3S and a molecular weight of 411.87 g/mol. Its IUPAC name is ethyl 4-(1,3-benzothiazole-2-carbonyl)-1-(3-chlorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzothiazole-2-carbonyl)-1-(3-chlorophenyl)pyrazole-3-carboxylate
PubChem CID1214572
Molecular FormulaC20H14ClN3O3S
Molecular Weight411.87 g/mol
Exact Mass411.04
IUPAC Nameethyl 4-(1,3-benzothiazole-2-carbonyl)-1-(3-chlorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Cl)c2)cc1C(=O)c1nc2ccccc2s1
InChIInChI=1S/C20H14ClN3O3S/c1-2-27-20(26)17-14(11-24(23-17)13-7-5-6-12(21)10-13)18(25)19-22-15-8-3-4-9-16(15)28-19/h3-11H,2H2,1H3
InChIKeyCPXYGHYAYDZGLC-UHFFFAOYSA-N
XLogP4.54
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-benzothiazole-2-carbonyl)-1-(3-chlorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzothiazole-2-carbonyl)-1-(3-chlorophenyl)pyrazole-3-carboxylate (CID 1214572) is ethyl 4-(1,3-benzothiazole-2-carbonyl)-1-(3-chlorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzothiazole-2-carbonyl)-1-(3-chlorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzothiazole-2-carbonyl)-1-(3-chlorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cccc(Cl)c2)cc1C(=O)c1nc2ccccc2s1.
What is the InChIKey of ethyl 4-(1,3-benzothiazole-2-carbonyl)-1-(3-chlorophenyl)pyrazole-3-carboxylate?
The InChIKey is CPXYGHYAYDZGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3S/c1-2-27-20(26)17-14(11-24(23-17)13-7-5-6-12(21)10-13)18(25)19-22-15-8-3-4-9-16(15)28-19/h3-11H,2H2,1H3.
What are the key properties of ethyl 4-(1,3-benzothiazole-2-carbonyl)-1-(3-chlorophenyl)pyrazole-3-carboxylate?
ethyl 4-(1,3-benzothiazole-2-carbonyl)-1-(3-chlorophenyl)pyrazole-3-carboxylate has a molecular weight of 411.87 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzothiazole-2-carbonyl)-1-(3-chlorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 1214572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).