4-(1,3-benzothiazol-2-yl)-5-[4-(methylamino)butyl]-1H-pyrazol-3-amine

C15H19N5S — CID 66768160

IUPAC4-(1,3-benzothiazol-2-yl)-5-[4-(methylamino)butyl]-1H-pyrazol-3-amine
SMILESCNCCCCc1[nH]nc(N)c1-c1nc2ccccc2s1
InChIInChI=1S/C15H19N5S/c1-17-9-5-4-7-11-13(14(16)20-19-11)15-18-10-6-2-3-8-12(10)21-15/h2-3,6,8,17H,4-5,7,9H2,1H3,(H3,16,19,20)
InChIKeyHFZPNGAWYOMYLL-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.81
Rot. Bonds6

About 4-(1,3-benzothiazol-2-yl)-5-[4-(methylamino)butyl]-1H-pyrazol-3-amine

4-(1,3-benzothiazol-2-yl)-5-[4-(methylamino)butyl]-1H-pyrazol-3-amine (PubChem CID 66768160) has the molecular formula C15H19N5S and a molecular weight of 301.42 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-5-[4-(methylamino)butyl]-1H-pyrazol-3-amine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-5-[4-(methylamino)butyl]-1H-pyrazol-3-amine
PubChem CID66768160
Molecular FormulaC15H19N5S
Molecular Weight301.42 g/mol
Exact Mass301.14
IUPAC Name4-(1,3-benzothiazol-2-yl)-5-[4-(methylamino)butyl]-1H-pyrazol-3-amine
SMILESCNCCCCc1[nH]nc(N)c1-c1nc2ccccc2s1
InChIInChI=1S/C15H19N5S/c1-17-9-5-4-7-11-13(14(16)20-19-11)15-18-10-6-2-3-8-12(10)21-15/h2-3,6,8,17H,4-5,7,9H2,1H3,(H3,16,19,20)
InChIKeyHFZPNGAWYOMYLL-UHFFFAOYSA-N
XLogP2.81
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-5-[4-(methylamino)butyl]-1H-pyrazol-3-amine?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-5-[4-(methylamino)butyl]-1H-pyrazol-3-amine (CID 66768160) is 4-(1,3-benzothiazol-2-yl)-5-[4-(methylamino)butyl]-1H-pyrazol-3-amine.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-5-[4-(methylamino)butyl]-1H-pyrazol-3-amine?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-5-[4-(methylamino)butyl]-1H-pyrazol-3-amine is CNCCCCc1[nH]nc(N)c1-c1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-5-[4-(methylamino)butyl]-1H-pyrazol-3-amine?
The InChIKey is HFZPNGAWYOMYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5S/c1-17-9-5-4-7-11-13(14(16)20-19-11)15-18-10-6-2-3-8-12(10)21-15/h2-3,6,8,17H,4-5,7,9H2,1H3,(H3,16,19,20).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-5-[4-(methylamino)butyl]-1H-pyrazol-3-amine?
4-(1,3-benzothiazol-2-yl)-5-[4-(methylamino)butyl]-1H-pyrazol-3-amine has a molecular weight of 301.42 g/mol, XLogP of 2.81, 6 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)-5-[4-(methylamino)butyl]-1H-pyrazol-3-amine is sourced from PubChem (CID 66768160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).