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

C16H13N5S — CID 86340067

IUPAC4-(1,3-benzothiazol-2-yl)-3-N-phenyl-1H-pyrazole-3,5-diamine
SMILESNc1[nH]nc(Nc2ccccc2)c1-c1nc2ccccc2s1
InChIInChI=1S/C16H13N5S/c17-14-13(16-19-11-8-4-5-9-12(11)22-16)15(21-20-14)18-10-6-2-1-3-7-10/h1-9H,(H4,17,18,20,21)
InChIKeyMZQUELMTQIXQPL-UHFFFAOYSA-N
MW307.38 g/mol
LogP4.01
Rot. Bonds3

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

4-(1,3-benzothiazol-2-yl)-3-N-phenyl-1H-pyrazole-3,5-diamine (PubChem CID 86340067) has the molecular formula C16H13N5S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-3-N-phenyl-1H-pyrazole-3,5-diamine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-3-N-phenyl-1H-pyrazole-3,5-diamine
PubChem CID86340067
Molecular FormulaC16H13N5S
Molecular Weight307.38 g/mol
Exact Mass307.09
IUPAC Name4-(1,3-benzothiazol-2-yl)-3-N-phenyl-1H-pyrazole-3,5-diamine
SMILESNc1[nH]nc(Nc2ccccc2)c1-c1nc2ccccc2s1
InChIInChI=1S/C16H13N5S/c17-14-13(16-19-11-8-4-5-9-12(11)22-16)15(21-20-14)18-10-6-2-1-3-7-10/h1-9H,(H4,17,18,20,21)
InChIKeyMZQUELMTQIXQPL-UHFFFAOYSA-N
XLogP4.01
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-N-phenyl-1H-pyrazole-3,5-diamine?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-N-phenyl-1H-pyrazole-3,5-diamine (CID 86340067) is 4-(1,3-benzothiazol-2-yl)-3-N-phenyl-1H-pyrazole-3,5-diamine.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-3-N-phenyl-1H-pyrazole-3,5-diamine?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-3-N-phenyl-1H-pyrazole-3,5-diamine is Nc1[nH]nc(Nc2ccccc2)c1-c1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-3-N-phenyl-1H-pyrazole-3,5-diamine?
The InChIKey is MZQUELMTQIXQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5S/c17-14-13(16-19-11-8-4-5-9-12(11)22-16)15(21-20-14)18-10-6-2-1-3-7-10/h1-9H,(H4,17,18,20,21).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-3-N-phenyl-1H-pyrazole-3,5-diamine?
4-(1,3-benzothiazol-2-yl)-3-N-phenyl-1H-pyrazole-3,5-diamine has a molecular weight of 307.38 g/mol, XLogP of 4.01, 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-phenyl-1H-pyrazole-3,5-diamine is sourced from PubChem (CID 86340067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).