4-(1,3-benzothiazol-2-yl)-3-N-[3-(dimethylamino)propyl]-1H-pyrazole-3,5-diamine

C15H20N6S — CID 66768023

IUPAC4-(1,3-benzothiazol-2-yl)-3-N-[3-(dimethylamino)propyl]-1H-pyrazole-3,5-diamine
SMILESCN(C)CCCNc1n[nH]c(N)c1-c1nc2ccccc2s1
InChIInChI=1S/C15H20N6S/c1-21(2)9-5-8-17-14-12(13(16)19-20-14)15-18-10-6-3-4-7-11(10)22-15/h3-4,6-7H,5,8-9H2,1-2H3,(H4,16,17,19,20)
InChIKeyJDXRQOFYLUYCEK-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.63
Rot. Bonds6

About 4-(1,3-benzothiazol-2-yl)-3-N-[3-(dimethylamino)propyl]-1H-pyrazole-3,5-diamine

4-(1,3-benzothiazol-2-yl)-3-N-[3-(dimethylamino)propyl]-1H-pyrazole-3,5-diamine (PubChem CID 66768023) has the molecular formula C15H20N6S and a molecular weight of 316.43 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-3-N-[3-(dimethylamino)propyl]-1H-pyrazole-3,5-diamine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-3-N-[3-(dimethylamino)propyl]-1H-pyrazole-3,5-diamine
PubChem CID66768023
Molecular FormulaC15H20N6S
Molecular Weight316.43 g/mol
Exact Mass316.15
IUPAC Name4-(1,3-benzothiazol-2-yl)-3-N-[3-(dimethylamino)propyl]-1H-pyrazole-3,5-diamine
SMILESCN(C)CCCNc1n[nH]c(N)c1-c1nc2ccccc2s1
InChIInChI=1S/C15H20N6S/c1-21(2)9-5-8-17-14-12(13(16)19-20-14)15-18-10-6-3-4-7-11(10)22-15/h3-4,6-7H,5,8-9H2,1-2H3,(H4,16,17,19,20)
InChIKeyJDXRQOFYLUYCEK-UHFFFAOYSA-N
XLogP2.63
TPSA82.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(dimethylamino)propyl]-1H-pyrazole-3,5-diamine?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-N-[3-(dimethylamino)propyl]-1H-pyrazole-3,5-diamine (CID 66768023) is 4-(1,3-benzothiazol-2-yl)-3-N-[3-(dimethylamino)propyl]-1H-pyrazole-3,5-diamine.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-3-N-[3-(dimethylamino)propyl]-1H-pyrazole-3,5-diamine?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-3-N-[3-(dimethylamino)propyl]-1H-pyrazole-3,5-diamine is CN(C)CCCNc1n[nH]c(N)c1-c1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-3-N-[3-(dimethylamino)propyl]-1H-pyrazole-3,5-diamine?
The InChIKey is JDXRQOFYLUYCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6S/c1-21(2)9-5-8-17-14-12(13(16)19-20-14)15-18-10-6-3-4-7-11(10)22-15/h3-4,6-7H,5,8-9H2,1-2H3,(H4,16,17,19,20).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-3-N-[3-(dimethylamino)propyl]-1H-pyrazole-3,5-diamine?
4-(1,3-benzothiazol-2-yl)-3-N-[3-(dimethylamino)propyl]-1H-pyrazole-3,5-diamine has a molecular weight of 316.43 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 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-[3-(dimethylamino)propyl]-1H-pyrazole-3,5-diamine is sourced from PubChem (CID 66768023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).