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

C12H14N6S — CID 66767957

IUPAC3-N-(2-aminoethyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine
SMILESNCCNc1n[nH]c(N)c1-c1nc2ccccc2s1
InChIInChI=1S/C12H14N6S/c13-5-6-15-11-9(10(14)17-18-11)12-16-7-3-1-2-4-8(7)19-12/h1-4H,5-6,13H2,(H4,14,15,17,18)
InChIKeyDQNQLZBDDJZWCD-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.64
Rot. Bonds4

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

3-N-(2-aminoethyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine (PubChem CID 66767957) has the molecular formula C12H14N6S and a molecular weight of 274.35 g/mol. Its IUPAC name is 3-N-(2-aminoethyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-aminoethyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine
PubChem CID66767957
Molecular FormulaC12H14N6S
Molecular Weight274.35 g/mol
Exact Mass274.10
IUPAC Name3-N-(2-aminoethyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine
SMILESNCCNc1n[nH]c(N)c1-c1nc2ccccc2s1
InChIInChI=1S/C12H14N6S/c13-5-6-15-11-9(10(14)17-18-11)12-16-7-3-1-2-4-8(7)19-12/h1-4H,5-6,13H2,(H4,14,15,17,18)
InChIKeyDQNQLZBDDJZWCD-UHFFFAOYSA-N
XLogP1.64
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-(2-aminoethyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine?
The IUPAC name of 3-N-(2-aminoethyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine (CID 66767957) is 3-N-(2-aminoethyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine.
What is the SMILES notation for 3-N-(2-aminoethyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine?
The canonical SMILES for 3-N-(2-aminoethyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine is NCCNc1n[nH]c(N)c1-c1nc2ccccc2s1.
What is the InChIKey of 3-N-(2-aminoethyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine?
The InChIKey is DQNQLZBDDJZWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6S/c13-5-6-15-11-9(10(14)17-18-11)12-16-7-3-1-2-4-8(7)19-12/h1-4H,5-6,13H2,(H4,14,15,17,18).
What are the key properties of 3-N-(2-aminoethyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine?
3-N-(2-aminoethyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine has a molecular weight of 274.35 g/mol, XLogP of 1.64, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-aminoethyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazole-3,5-diamine is sourced from PubChem (CID 66767957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).