4-(1,3-benzothiazol-2-yl)-1-ethylpyrazole-3,5-diamine

C12H13N5S — CID 66768438

IUPAC4-(1,3-benzothiazol-2-yl)-1-ethylpyrazole-3,5-diamine
SMILESCCn1nc(N)c(-c2nc3ccccc3s2)c1N
InChIInChI=1S/C12H13N5S/c1-2-17-11(14)9(10(13)16-17)12-15-7-5-3-4-6-8(7)18-12/h3-6H,2,14H2,1H3,(H2,13,16)
InChIKeyLJDUWAGLNLWBEE-UHFFFAOYSA-N
MW259.34 g/mol
LogP2.34
Rot. Bonds2

About 4-(1,3-benzothiazol-2-yl)-1-ethylpyrazole-3,5-diamine

4-(1,3-benzothiazol-2-yl)-1-ethylpyrazole-3,5-diamine (PubChem CID 66768438) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-ethylpyrazole-3,5-diamine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-ethylpyrazole-3,5-diamine
PubChem CID66768438
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-ethylpyrazole-3,5-diamine
SMILESCCn1nc(N)c(-c2nc3ccccc3s2)c1N
InChIInChI=1S/C12H13N5S/c1-2-17-11(14)9(10(13)16-17)12-15-7-5-3-4-6-8(7)18-12/h3-6H,2,14H2,1H3,(H2,13,16)
InChIKeyLJDUWAGLNLWBEE-UHFFFAOYSA-N
XLogP2.34
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(1,3-benzothiazol-2-yl)-1-ethylpyrazole-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-ethylpyrazole-3,5-diamine?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-ethylpyrazole-3,5-diamine (CID 66768438) is 4-(1,3-benzothiazol-2-yl)-1-ethylpyrazole-3,5-diamine.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-ethylpyrazole-3,5-diamine?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-ethylpyrazole-3,5-diamine is CCn1nc(N)c(-c2nc3ccccc3s2)c1N.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-ethylpyrazole-3,5-diamine?
The InChIKey is LJDUWAGLNLWBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c1-2-17-11(14)9(10(13)16-17)12-15-7-5-3-4-6-8(7)18-12/h3-6H,2,14H2,1H3,(H2,13,16).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-ethylpyrazole-3,5-diamine?
4-(1,3-benzothiazol-2-yl)-1-ethylpyrazole-3,5-diamine has a molecular weight of 259.34 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-1-ethylpyrazole-3,5-diamine is sourced from PubChem (CID 66768438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).