1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine

C11H9FN4S — CID 61285768

IUPAC1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine
SMILESNc1cnn(Cc2nc3cc(F)ccc3s2)c1
InChIInChI=1S/C11H9FN4S/c12-7-1-2-10-9(3-7)15-11(17-10)6-16-5-8(13)4-14-16/h1-5H,6,13H2
InChIKeyNWEWUGSCNITGKO-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.26
Rot. Bonds2

About 1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine

1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine (PubChem CID 61285768) has the molecular formula C11H9FN4S and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine.

Molecular Properties

Compound Name1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine
PubChem CID61285768
Molecular FormulaC11H9FN4S
Molecular Weight248.29 g/mol
Exact Mass248.05
IUPAC Name1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine
SMILESNc1cnn(Cc2nc3cc(F)ccc3s2)c1
InChIInChI=1S/C11H9FN4S/c12-7-1-2-10-9(3-7)15-11(17-10)6-16-5-8(13)4-14-16/h1-5H,6,13H2
InChIKeyNWEWUGSCNITGKO-UHFFFAOYSA-N
XLogP2.26
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine?
The IUPAC name of 1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine (CID 61285768) is 1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine.
What is the SMILES notation for 1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine?
The canonical SMILES for 1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine is Nc1cnn(Cc2nc3cc(F)ccc3s2)c1.
What is the InChIKey of 1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine?
The InChIKey is NWEWUGSCNITGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4S/c12-7-1-2-10-9(3-7)15-11(17-10)6-16-5-8(13)4-14-16/h1-5H,6,13H2.
What are the key properties of 1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine?
1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine has a molecular weight of 248.29 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]pyrazol-4-amine is sourced from PubChem (CID 61285768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).