4-amino-N-[(4-bromothiophen-2-yl)methyl]-1,3-dimethylpyrazole-5-carboxamide

C11H13BrN4OS — CID 66123050

IUPAC4-amino-N-[(4-bromothiophen-2-yl)methyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NCc2cc(Br)cs2)c1N
InChIInChI=1S/C11H13BrN4OS/c1-6-9(13)10(16(2)15-6)11(17)14-4-8-3-7(12)5-18-8/h3,5H,4,13H2,1-2H3,(H,14,17)
InChIKeyMVVNQOMNXFAWBC-UHFFFAOYSA-N
MW329.22 g/mol
LogP2.06
Rot. Bonds3

About 4-amino-N-[(4-bromothiophen-2-yl)methyl]-1,3-dimethylpyrazole-5-carboxamide

4-amino-N-[(4-bromothiophen-2-yl)methyl]-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 66123050) has the molecular formula C11H13BrN4OS and a molecular weight of 329.22 g/mol. Its IUPAC name is 4-amino-N-[(4-bromothiophen-2-yl)methyl]-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(4-bromothiophen-2-yl)methyl]-1,3-dimethylpyrazole-5-carboxamide
PubChem CID66123050
Molecular FormulaC11H13BrN4OS
Molecular Weight329.22 g/mol
Exact Mass328.00
IUPAC Name4-amino-N-[(4-bromothiophen-2-yl)methyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NCc2cc(Br)cs2)c1N
InChIInChI=1S/C11H13BrN4OS/c1-6-9(13)10(16(2)15-6)11(17)14-4-8-3-7(12)5-18-8/h3,5H,4,13H2,1-2H3,(H,14,17)
InChIKeyMVVNQOMNXFAWBC-UHFFFAOYSA-N
XLogP2.06
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(4-bromothiophen-2-yl)methyl]-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-amino-N-[(4-bromothiophen-2-yl)methyl]-1,3-dimethylpyrazole-5-carboxamide (CID 66123050) is 4-amino-N-[(4-bromothiophen-2-yl)methyl]-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-[(4-bromothiophen-2-yl)methyl]-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-amino-N-[(4-bromothiophen-2-yl)methyl]-1,3-dimethylpyrazole-5-carboxamide is Cc1nn(C)c(C(=O)NCc2cc(Br)cs2)c1N.
What is the InChIKey of 4-amino-N-[(4-bromothiophen-2-yl)methyl]-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is MVVNQOMNXFAWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4OS/c1-6-9(13)10(16(2)15-6)11(17)14-4-8-3-7(12)5-18-8/h3,5H,4,13H2,1-2H3,(H,14,17).
What are the key properties of 4-amino-N-[(4-bromothiophen-2-yl)methyl]-1,3-dimethylpyrazole-5-carboxamide?
4-amino-N-[(4-bromothiophen-2-yl)methyl]-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 329.22 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(4-bromothiophen-2-yl)methyl]-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 66123050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).