4-(1,3-benzothiazol-2-yl)-3-N-ethyl-1H-pyrazole-3,5-diamine

C12H13N5S — CID 66767952

IUPAC4-(1,3-benzothiazol-2-yl)-3-N-ethyl-1H-pyrazole-3,5-diamine
SMILESCCNc1n[nH]c(N)c1-c1nc2ccccc2s1
InChIInChI=1S/C12H13N5S/c1-2-14-11-9(10(13)16-17-11)12-15-7-5-3-4-6-8(7)18-12/h3-6H,2H2,1H3,(H4,13,14,16,17)
InChIKeyJAHVGBFYMGAVII-UHFFFAOYSA-N
MW259.34 g/mol
LogP2.70
Rot. Bonds3

About 4-(1,3-benzothiazol-2-yl)-3-N-ethyl-1H-pyrazole-3,5-diamine

4-(1,3-benzothiazol-2-yl)-3-N-ethyl-1H-pyrazole-3,5-diamine (PubChem CID 66767952) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-3-N-ethyl-1H-pyrazole-3,5-diamine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-3-N-ethyl-1H-pyrazole-3,5-diamine
PubChem CID66767952
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name4-(1,3-benzothiazol-2-yl)-3-N-ethyl-1H-pyrazole-3,5-diamine
SMILESCCNc1n[nH]c(N)c1-c1nc2ccccc2s1
InChIInChI=1S/C12H13N5S/c1-2-14-11-9(10(13)16-17-11)12-15-7-5-3-4-6-8(7)18-12/h3-6H,2H2,1H3,(H4,13,14,16,17)
InChIKeyJAHVGBFYMGAVII-UHFFFAOYSA-N
XLogP2.70
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(1,3-benzothiazol-2-yl)-3-N-ethyl-1H-pyrazole-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)-3-N-ethyl-1H-pyrazole-3,5-diamine?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-N-ethyl-1H-pyrazole-3,5-diamine (CID 66767952) is 4-(1,3-benzothiazol-2-yl)-3-N-ethyl-1H-pyrazole-3,5-diamine.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-3-N-ethyl-1H-pyrazole-3,5-diamine?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-3-N-ethyl-1H-pyrazole-3,5-diamine is CCNc1n[nH]c(N)c1-c1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-3-N-ethyl-1H-pyrazole-3,5-diamine?
The InChIKey is JAHVGBFYMGAVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c1-2-14-11-9(10(13)16-17-11)12-15-7-5-3-4-6-8(7)18-12/h3-6H,2H2,1H3,(H4,13,14,16,17).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-3-N-ethyl-1H-pyrazole-3,5-diamine?
4-(1,3-benzothiazol-2-yl)-3-N-ethyl-1H-pyrazole-3,5-diamine has a molecular weight of 259.34 g/mol, XLogP of 2.70, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-3-N-ethyl-1H-pyrazole-3,5-diamine is sourced from PubChem (CID 66767952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).