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

C16H17N7S — CID 66767981

IUPAC4-(1,3-benzothiazol-2-yl)-3-N-(3-imidazol-1-ylpropyl)-1H-pyrazole-3,5-diamine
SMILESNc1[nH]nc(NCCCn2ccnc2)c1-c1nc2ccccc2s1
InChIInChI=1S/C16H17N7S/c17-14-13(16-20-11-4-1-2-5-12(11)24-16)15(22-21-14)19-6-3-8-23-9-7-18-10-23/h1-2,4-5,7,9-10H,3,6,8H2,(H4,17,19,21,22)
InChIKeyRWZDIUVTYPWRQJ-UHFFFAOYSA-N
MW339.43 g/mol
LogP2.97
Rot. Bonds6

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

4-(1,3-benzothiazol-2-yl)-3-N-(3-imidazol-1-ylpropyl)-1H-pyrazole-3,5-diamine (PubChem CID 66767981) has the molecular formula C16H17N7S and a molecular weight of 339.43 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-3-N-(3-imidazol-1-ylpropyl)-1H-pyrazole-3,5-diamine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-3-N-(3-imidazol-1-ylpropyl)-1H-pyrazole-3,5-diamine
PubChem CID66767981
Molecular FormulaC16H17N7S
Molecular Weight339.43 g/mol
Exact Mass339.13
IUPAC Name4-(1,3-benzothiazol-2-yl)-3-N-(3-imidazol-1-ylpropyl)-1H-pyrazole-3,5-diamine
SMILESNc1[nH]nc(NCCCn2ccnc2)c1-c1nc2ccccc2s1
InChIInChI=1S/C16H17N7S/c17-14-13(16-20-11-4-1-2-5-12(11)24-16)15(22-21-14)19-6-3-8-23-9-7-18-10-23/h1-2,4-5,7,9-10H,3,6,8H2,(H4,17,19,21,22)
InChIKeyRWZDIUVTYPWRQJ-UHFFFAOYSA-N
XLogP2.97
TPSA97.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-N-(3-imidazol-1-ylpropyl)-1H-pyrazole-3,5-diamine?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-N-(3-imidazol-1-ylpropyl)-1H-pyrazole-3,5-diamine (CID 66767981) is 4-(1,3-benzothiazol-2-yl)-3-N-(3-imidazol-1-ylpropyl)-1H-pyrazole-3,5-diamine.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-3-N-(3-imidazol-1-ylpropyl)-1H-pyrazole-3,5-diamine?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-3-N-(3-imidazol-1-ylpropyl)-1H-pyrazole-3,5-diamine is Nc1[nH]nc(NCCCn2ccnc2)c1-c1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-3-N-(3-imidazol-1-ylpropyl)-1H-pyrazole-3,5-diamine?
The InChIKey is RWZDIUVTYPWRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7S/c17-14-13(16-20-11-4-1-2-5-12(11)24-16)15(22-21-14)19-6-3-8-23-9-7-18-10-23/h1-2,4-5,7,9-10H,3,6,8H2,(H4,17,19,21,22).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-3-N-(3-imidazol-1-ylpropyl)-1H-pyrazole-3,5-diamine?
4-(1,3-benzothiazol-2-yl)-3-N-(3-imidazol-1-ylpropyl)-1H-pyrazole-3,5-diamine has a molecular weight of 339.43 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-3-N-(3-imidazol-1-ylpropyl)-1H-pyrazole-3,5-diamine is sourced from PubChem (CID 66767981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).