[5-amino-1-(4-bromophenyl)sulfonylpyrazol-3-yl] thiophene-2-carboxylate

C14H10BrN3O4S2 — CID 5077198

IUPAC[5-amino-1-(4-bromophenyl)sulfonylpyrazol-3-yl] thiophene-2-carboxylate
SMILESNc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H10BrN3O4S2/c15-9-3-5-10(6-4-9)24(20,21)18-12(16)8-13(17-18)22-14(19)11-2-1-7-23-11/h1-8H,16H2
InChIKeyPIMGNHIDHJJFGW-UHFFFAOYSA-N
MW428.29 g/mol
LogP2.75
Rot. Bonds4

About [5-amino-1-(4-bromophenyl)sulfonylpyrazol-3-yl] thiophene-2-carboxylate

[5-amino-1-(4-bromophenyl)sulfonylpyrazol-3-yl] thiophene-2-carboxylate (PubChem CID 5077198) has the molecular formula C14H10BrN3O4S2 and a molecular weight of 428.29 g/mol. Its IUPAC name is [5-amino-1-(4-bromophenyl)sulfonylpyrazol-3-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[5-amino-1-(4-bromophenyl)sulfonylpyrazol-3-yl] thiophene-2-carboxylate
PubChem CID5077198
Molecular FormulaC14H10BrN3O4S2
Molecular Weight428.29 g/mol
Exact Mass426.93
IUPAC Name[5-amino-1-(4-bromophenyl)sulfonylpyrazol-3-yl] thiophene-2-carboxylate
SMILESNc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H10BrN3O4S2/c15-9-3-5-10(6-4-9)24(20,21)18-12(16)8-13(17-18)22-14(19)11-2-1-7-23-11/h1-8H,16H2
InChIKeyPIMGNHIDHJJFGW-UHFFFAOYSA-N
XLogP2.75
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[5-amino-1-(4-fluorophenyl)sulfonylpyrazol-3-yl] 4-aminobenzoate
CID 166625264
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate
CID 3243013
(4-bromo-2-tert-butylphenyl) thiophene-2-carboxylate
CID 17074452
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
2-[1-(4-bromophenyl)sulfonyl-6-oxopyridazin-3-yl]oxyacetic acid
CID 10715347
3-(4-bromophenyl)-1-(4-fluoro-3-methylphenyl)sulfonylpyrazol-5-amine
CID 20873632
CID 172994739
CID 172994739
1,3-diaminopropan-2-yl thiophene-2-carboxylate
CID 139769696
(2-oxo-2-thiophen-2-ylethyl) 5-bromo-2-hydroxybenzoate
CID 7365706
4-bromo-1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazole
CID 22200680
3-bromo-4-(thiophene-2-carbonyloxy)benzoic acid
CID 54854242
(4-chloro-3,5-dimethylphenyl) thiophene-2-carboxylate
CID 718567

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(4-bromophenyl)sulfonylpyrazol-3-yl] thiophene-2-carboxylate?
The IUPAC name of [5-amino-1-(4-bromophenyl)sulfonylpyrazol-3-yl] thiophene-2-carboxylate (CID 5077198) is [5-amino-1-(4-bromophenyl)sulfonylpyrazol-3-yl] thiophene-2-carboxylate.
What is the SMILES notation for [5-amino-1-(4-bromophenyl)sulfonylpyrazol-3-yl] thiophene-2-carboxylate?
The canonical SMILES for [5-amino-1-(4-bromophenyl)sulfonylpyrazol-3-yl] thiophene-2-carboxylate is Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of [5-amino-1-(4-bromophenyl)sulfonylpyrazol-3-yl] thiophene-2-carboxylate?
The InChIKey is PIMGNHIDHJJFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O4S2/c15-9-3-5-10(6-4-9)24(20,21)18-12(16)8-13(17-18)22-14(19)11-2-1-7-23-11/h1-8H,16H2.
What are the key properties of [5-amino-1-(4-bromophenyl)sulfonylpyrazol-3-yl] thiophene-2-carboxylate?
[5-amino-1-(4-bromophenyl)sulfonylpyrazol-3-yl] thiophene-2-carboxylate has a molecular weight of 428.29 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(4-bromophenyl)sulfonylpyrazol-3-yl] thiophene-2-carboxylate is sourced from PubChem (CID 5077198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).