(4-bromothiophen-2-yl)methyl 2-(3-aminopyrazol-1-yl)acetate

C10H10BrN3O2S — CID 62111587

IUPAC(4-bromothiophen-2-yl)methyl 2-(3-aminopyrazol-1-yl)acetate
SMILESNc1ccn(CC(=O)OCc2cc(Br)cs2)n1
InChIInChI=1S/C10H10BrN3O2S/c11-7-3-8(17-6-7)5-16-10(15)4-14-2-1-9(12)13-14/h1-3,6H,4-5H2,(H2,12,13)
InChIKeyMFUZLBIYKJXWMD-UHFFFAOYSA-N
MW316.18 g/mol
LogP2.03
Rot. Bonds4

About (4-bromothiophen-2-yl)methyl 2-(3-aminopyrazol-1-yl)acetate

(4-bromothiophen-2-yl)methyl 2-(3-aminopyrazol-1-yl)acetate (PubChem CID 62111587) has the molecular formula C10H10BrN3O2S and a molecular weight of 316.18 g/mol. Its IUPAC name is (4-bromothiophen-2-yl)methyl 2-(3-aminopyrazol-1-yl)acetate.

Molecular Properties

Compound Name(4-bromothiophen-2-yl)methyl 2-(3-aminopyrazol-1-yl)acetate
PubChem CID62111587
Molecular FormulaC10H10BrN3O2S
Molecular Weight316.18 g/mol
Exact Mass314.97
IUPAC Name(4-bromothiophen-2-yl)methyl 2-(3-aminopyrazol-1-yl)acetate
SMILESNc1ccn(CC(=O)OCc2cc(Br)cs2)n1
InChIInChI=1S/C10H10BrN3O2S/c11-7-3-8(17-6-7)5-16-10(15)4-14-2-1-9(12)13-14/h1-3,6H,4-5H2,(H2,12,13)
InChIKeyMFUZLBIYKJXWMD-UHFFFAOYSA-N
XLogP2.03
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-2-yl)methyl 2-(3-aminopyrazol-1-yl)acetate?
The IUPAC name of (4-bromothiophen-2-yl)methyl 2-(3-aminopyrazol-1-yl)acetate (CID 62111587) is (4-bromothiophen-2-yl)methyl 2-(3-aminopyrazol-1-yl)acetate.
What is the SMILES notation for (4-bromothiophen-2-yl)methyl 2-(3-aminopyrazol-1-yl)acetate?
The canonical SMILES for (4-bromothiophen-2-yl)methyl 2-(3-aminopyrazol-1-yl)acetate is Nc1ccn(CC(=O)OCc2cc(Br)cs2)n1.
What is the InChIKey of (4-bromothiophen-2-yl)methyl 2-(3-aminopyrazol-1-yl)acetate?
The InChIKey is MFUZLBIYKJXWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O2S/c11-7-3-8(17-6-7)5-16-10(15)4-14-2-1-9(12)13-14/h1-3,6H,4-5H2,(H2,12,13).
What are the key properties of (4-bromothiophen-2-yl)methyl 2-(3-aminopyrazol-1-yl)acetate?
(4-bromothiophen-2-yl)methyl 2-(3-aminopyrazol-1-yl)acetate has a molecular weight of 316.18 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-2-yl)methyl 2-(3-aminopyrazol-1-yl)acetate is sourced from PubChem (CID 62111587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).