N-[(4-bromothiophen-2-yl)methyl]-1,3,5-trimethylpyrazol-4-amine

C11H14BrN3S — CID 28972971

IUPACN-[(4-bromothiophen-2-yl)methyl]-1,3,5-trimethylpyrazol-4-amine
SMILESCc1nn(C)c(C)c1NCc1cc(Br)cs1
InChIInChI=1S/C11H14BrN3S/c1-7-11(8(2)15(3)14-7)13-5-10-4-9(12)6-16-10/h4,6,13H,5H2,1-3H3
InChIKeySIDLBQDSZHKUOC-UHFFFAOYSA-N
MW300.23 g/mol
LogP3.47
Rot. Bonds3

About N-[(4-bromothiophen-2-yl)methyl]-1,3,5-trimethylpyrazol-4-amine

N-[(4-bromothiophen-2-yl)methyl]-1,3,5-trimethylpyrazol-4-amine (PubChem CID 28972971) has the molecular formula C11H14BrN3S and a molecular weight of 300.23 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1,3,5-trimethylpyrazol-4-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1,3,5-trimethylpyrazol-4-amine
PubChem CID28972971
Molecular FormulaC11H14BrN3S
Molecular Weight300.23 g/mol
Exact Mass299.01
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1,3,5-trimethylpyrazol-4-amine
SMILESCc1nn(C)c(C)c1NCc1cc(Br)cs1
InChIInChI=1S/C11H14BrN3S/c1-7-11(8(2)15(3)14-7)13-5-10-4-9(12)6-16-10/h4,6,13H,5H2,1-3H3
InChIKeySIDLBQDSZHKUOC-UHFFFAOYSA-N
XLogP3.47
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1,3,5-trimethylpyrazol-4-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1,3,5-trimethylpyrazol-4-amine (CID 28972971) is N-[(4-bromothiophen-2-yl)methyl]-1,3,5-trimethylpyrazol-4-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1,3,5-trimethylpyrazol-4-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1,3,5-trimethylpyrazol-4-amine is Cc1nn(C)c(C)c1NCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1,3,5-trimethylpyrazol-4-amine?
The InChIKey is SIDLBQDSZHKUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3S/c1-7-11(8(2)15(3)14-7)13-5-10-4-9(12)6-16-10/h4,6,13H,5H2,1-3H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1,3,5-trimethylpyrazol-4-amine?
N-[(4-bromothiophen-2-yl)methyl]-1,3,5-trimethylpyrazol-4-amine has a molecular weight of 300.23 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-1,3,5-trimethylpyrazol-4-amine is sourced from PubChem (CID 28972971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).