5-amino-3-ethyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile

C14H13N5S — CID 850535

IUPAC5-amino-3-ethyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile
SMILESCCc1nn(-c2nc3c(C)cccc3s2)c(N)c1C#N
InChIInChI=1S/C14H13N5S/c1-3-10-9(7-15)13(16)19(18-10)14-17-12-8(2)5-4-6-11(12)20-14/h4-6H,3,16H2,1-2H3
InChIKeyGZWLEIHVBCCYQP-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.81
Rot. Bonds2

About 5-amino-3-ethyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile

5-amino-3-ethyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile (PubChem CID 850535) has the molecular formula C14H13N5S and a molecular weight of 283.36 g/mol. Its IUPAC name is 5-amino-3-ethyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-ethyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile
PubChem CID850535
Molecular FormulaC14H13N5S
Molecular Weight283.36 g/mol
Exact Mass283.09
IUPAC Name5-amino-3-ethyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile
SMILESCCc1nn(-c2nc3c(C)cccc3s2)c(N)c1C#N
InChIInChI=1S/C14H13N5S/c1-3-10-9(7-15)13(16)19(18-10)14-17-12-8(2)5-4-6-11(12)20-14/h4-6H,3,16H2,1-2H3
InChIKeyGZWLEIHVBCCYQP-UHFFFAOYSA-N
XLogP2.81
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-ethyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-ethyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile (CID 850535) is 5-amino-3-ethyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-ethyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-ethyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile is CCc1nn(-c2nc3c(C)cccc3s2)c(N)c1C#N.
What is the InChIKey of 5-amino-3-ethyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile?
The InChIKey is GZWLEIHVBCCYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5S/c1-3-10-9(7-15)13(16)19(18-10)14-17-12-8(2)5-4-6-11(12)20-14/h4-6H,3,16H2,1-2H3.
What are the key properties of 5-amino-3-ethyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile?
5-amino-3-ethyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile has a molecular weight of 283.36 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-ethyl-1-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 850535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).