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

C14H13N7S — CID 66768219

IUPAC4-(1,3-benzothiazol-2-yl)-3-N-(1H-imidazol-2-ylmethyl)-1H-pyrazole-3,5-diamine
SMILESNc1[nH]nc(NCc2ncc[nH]2)c1-c1nc2ccccc2s1
InChIInChI=1S/C14H13N7S/c15-12-11(14-19-8-3-1-2-4-9(8)22-14)13(21-20-12)18-7-10-16-5-6-17-10/h1-6H,7H2,(H,16,17)(H4,15,18,20,21)
InChIKeyARAKKJMWIDLLLO-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.60
Rot. Bonds4

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

4-(1,3-benzothiazol-2-yl)-3-N-(1H-imidazol-2-ylmethyl)-1H-pyrazole-3,5-diamine (PubChem CID 66768219) has the molecular formula C14H13N7S and a molecular weight of 311.37 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-3-N-(1H-imidazol-2-ylmethyl)-1H-pyrazole-3,5-diamine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-3-N-(1H-imidazol-2-ylmethyl)-1H-pyrazole-3,5-diamine
PubChem CID66768219
Molecular FormulaC14H13N7S
Molecular Weight311.37 g/mol
Exact Mass311.10
IUPAC Name4-(1,3-benzothiazol-2-yl)-3-N-(1H-imidazol-2-ylmethyl)-1H-pyrazole-3,5-diamine
SMILESNc1[nH]nc(NCc2ncc[nH]2)c1-c1nc2ccccc2s1
InChIInChI=1S/C14H13N7S/c15-12-11(14-19-8-3-1-2-4-9(8)22-14)13(21-20-12)18-7-10-16-5-6-17-10/h1-6H,7H2,(H,16,17)(H4,15,18,20,21)
InChIKeyARAKKJMWIDLLLO-UHFFFAOYSA-N
XLogP2.60
TPSA108.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-N-(1H-imidazol-2-ylmethyl)-1H-pyrazole-3,5-diamine?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-N-(1H-imidazol-2-ylmethyl)-1H-pyrazole-3,5-diamine (CID 66768219) is 4-(1,3-benzothiazol-2-yl)-3-N-(1H-imidazol-2-ylmethyl)-1H-pyrazole-3,5-diamine.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-3-N-(1H-imidazol-2-ylmethyl)-1H-pyrazole-3,5-diamine?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-3-N-(1H-imidazol-2-ylmethyl)-1H-pyrazole-3,5-diamine is Nc1[nH]nc(NCc2ncc[nH]2)c1-c1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-3-N-(1H-imidazol-2-ylmethyl)-1H-pyrazole-3,5-diamine?
The InChIKey is ARAKKJMWIDLLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7S/c15-12-11(14-19-8-3-1-2-4-9(8)22-14)13(21-20-12)18-7-10-16-5-6-17-10/h1-6H,7H2,(H,16,17)(H4,15,18,20,21).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-3-N-(1H-imidazol-2-ylmethyl)-1H-pyrazole-3,5-diamine?
4-(1,3-benzothiazol-2-yl)-3-N-(1H-imidazol-2-ylmethyl)-1H-pyrazole-3,5-diamine has a molecular weight of 311.37 g/mol, XLogP of 2.60, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-3-N-(1H-imidazol-2-ylmethyl)-1H-pyrazole-3,5-diamine is sourced from PubChem (CID 66768219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).