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

C16H14N6S — CID 66768158

IUPAC4-(1,3-benzothiazol-2-yl)-3-N-(pyridin-3-ylmethyl)-1H-pyrazole-3,5-diamine
SMILESNc1[nH]nc(NCc2cccnc2)c1-c1nc2ccccc2s1
InChIInChI=1S/C16H14N6S/c17-14-13(16-20-11-5-1-2-6-12(11)23-16)15(22-21-14)19-9-10-4-3-7-18-8-10/h1-8H,9H2,(H4,17,19,21,22)
InChIKeyUUKQNROYGVNEGY-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.28
Rot. Bonds4

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

4-(1,3-benzothiazol-2-yl)-3-N-(pyridin-3-ylmethyl)-1H-pyrazole-3,5-diamine (PubChem CID 66768158) has the molecular formula C16H14N6S and a molecular weight of 322.40 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-3-N-(pyridin-3-ylmethyl)-1H-pyrazole-3,5-diamine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-3-N-(pyridin-3-ylmethyl)-1H-pyrazole-3,5-diamine
PubChem CID66768158
Molecular FormulaC16H14N6S
Molecular Weight322.40 g/mol
Exact Mass322.10
IUPAC Name4-(1,3-benzothiazol-2-yl)-3-N-(pyridin-3-ylmethyl)-1H-pyrazole-3,5-diamine
SMILESNc1[nH]nc(NCc2cccnc2)c1-c1nc2ccccc2s1
InChIInChI=1S/C16H14N6S/c17-14-13(16-20-11-5-1-2-6-12(11)23-16)15(22-21-14)19-9-10-4-3-7-18-8-10/h1-8H,9H2,(H4,17,19,21,22)
InChIKeyUUKQNROYGVNEGY-UHFFFAOYSA-N
XLogP3.28
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-N-(pyridin-3-ylmethyl)-1H-pyrazole-3,5-diamine?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-3-N-(pyridin-3-ylmethyl)-1H-pyrazole-3,5-diamine (CID 66768158) is 4-(1,3-benzothiazol-2-yl)-3-N-(pyridin-3-ylmethyl)-1H-pyrazole-3,5-diamine.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-3-N-(pyridin-3-ylmethyl)-1H-pyrazole-3,5-diamine?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-3-N-(pyridin-3-ylmethyl)-1H-pyrazole-3,5-diamine is Nc1[nH]nc(NCc2cccnc2)c1-c1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-3-N-(pyridin-3-ylmethyl)-1H-pyrazole-3,5-diamine?
The InChIKey is UUKQNROYGVNEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6S/c17-14-13(16-20-11-5-1-2-6-12(11)23-16)15(22-21-14)19-9-10-4-3-7-18-8-10/h1-8H,9H2,(H4,17,19,21,22).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-3-N-(pyridin-3-ylmethyl)-1H-pyrazole-3,5-diamine?
4-(1,3-benzothiazol-2-yl)-3-N-(pyridin-3-ylmethyl)-1H-pyrazole-3,5-diamine has a molecular weight of 322.40 g/mol, XLogP of 3.28, 4 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-(pyridin-3-ylmethyl)-1H-pyrazole-3,5-diamine is sourced from PubChem (CID 66768158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).