[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-methoxybenzoate

C17H14ClN3O5S — CID 100818513

IUPAC[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C17H14ClN3O5S/c1-25-13-4-2-3-11(9-13)17(22)26-16-10-15(19)21(20-16)27(23,24)14-7-5-12(18)6-8-14/h2-10H,19H2,1H3
InChIKeyWJQZVKPQJWKFNP-UHFFFAOYSA-N
MW407.84 g/mol
LogP2.58
Rot. Bonds5

About [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-methoxybenzoate

[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-methoxybenzoate (PubChem CID 100818513) has the molecular formula C17H14ClN3O5S and a molecular weight of 407.84 g/mol. Its IUPAC name is [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-methoxybenzoate
PubChem CID100818513
Molecular FormulaC17H14ClN3O5S
Molecular Weight407.84 g/mol
Exact Mass407.03
IUPAC Name[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C17H14ClN3O5S/c1-25-13-4-2-3-11(9-13)17(22)26-16-10-15(19)21(20-16)27(23,24)14-7-5-12(18)6-8-14/h2-10H,19H2,1H3
InChIKeyWJQZVKPQJWKFNP-UHFFFAOYSA-N
XLogP2.58
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.84
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-methoxybenzoate?
The IUPAC name of [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-methoxybenzoate (CID 100818513) is [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-methoxybenzoate.
What is the SMILES notation for [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-methoxybenzoate?
The canonical SMILES for [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2cc(N)n(S(=O)(=O)c3ccc(Cl)cc3)n2)c1.
What is the InChIKey of [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-methoxybenzoate?
The InChIKey is WJQZVKPQJWKFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O5S/c1-25-13-4-2-3-11(9-13)17(22)26-16-10-15(19)21(20-16)27(23,24)14-7-5-12(18)6-8-14/h2-10H,19H2,1H3.
What are the key properties of [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-methoxybenzoate?
[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-methoxybenzoate has a molecular weight of 407.84 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-methoxybenzoate is sourced from PubChem (CID 100818513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).