methyl 4-bromo-5-(1-methylpyrazol-4-yl)thiophene-2-carboxylate

C10H9BrN2O2S — CID 165446790

IUPACmethyl 4-bromo-5-(1-methylpyrazol-4-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(Br)c(-c2cnn(C)c2)s1
InChIInChI=1S/C10H9BrN2O2S/c1-13-5-6(4-12-13)9-7(11)3-8(16-9)10(14)15-2/h3-5H,1-2H3
InChIKeyDIOTZBIEXGEAAJ-UHFFFAOYSA-N
MW301.17 g/mol
LogP2.70
Rot. Bonds2

About methyl 4-bromo-5-(1-methylpyrazol-4-yl)thiophene-2-carboxylate

methyl 4-bromo-5-(1-methylpyrazol-4-yl)thiophene-2-carboxylate (PubChem CID 165446790) has the molecular formula C10H9BrN2O2S and a molecular weight of 301.17 g/mol. Its IUPAC name is methyl 4-bromo-5-(1-methylpyrazol-4-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-(1-methylpyrazol-4-yl)thiophene-2-carboxylate
PubChem CID165446790
Molecular FormulaC10H9BrN2O2S
Molecular Weight301.17 g/mol
Exact Mass299.96
IUPAC Namemethyl 4-bromo-5-(1-methylpyrazol-4-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(Br)c(-c2cnn(C)c2)s1
InChIInChI=1S/C10H9BrN2O2S/c1-13-5-6(4-12-13)9-7(11)3-8(16-9)10(14)15-2/h3-5H,1-2H3
InChIKeyDIOTZBIEXGEAAJ-UHFFFAOYSA-N
XLogP2.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-(1-methylpyrazol-4-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-5-(1-methylpyrazol-4-yl)thiophene-2-carboxylate (CID 165446790) is methyl 4-bromo-5-(1-methylpyrazol-4-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-(1-methylpyrazol-4-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-5-(1-methylpyrazol-4-yl)thiophene-2-carboxylate is COC(=O)c1cc(Br)c(-c2cnn(C)c2)s1.
What is the InChIKey of methyl 4-bromo-5-(1-methylpyrazol-4-yl)thiophene-2-carboxylate?
The InChIKey is DIOTZBIEXGEAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2S/c1-13-5-6(4-12-13)9-7(11)3-8(16-9)10(14)15-2/h3-5H,1-2H3.
What are the key properties of methyl 4-bromo-5-(1-methylpyrazol-4-yl)thiophene-2-carboxylate?
methyl 4-bromo-5-(1-methylpyrazol-4-yl)thiophene-2-carboxylate has a molecular weight of 301.17 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-(1-methylpyrazol-4-yl)thiophene-2-carboxylate is sourced from PubChem (CID 165446790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).