5-amino-1-(6-propoxy-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile

C14H13N5OS — CID 82192648

IUPAC5-amino-1-(6-propoxy-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile
SMILESCCCOc1ccc2nc(-n3ncc(C#N)c3N)sc2c1
InChIInChI=1S/C14H13N5OS/c1-2-5-20-10-3-4-11-12(6-10)21-14(18-11)19-13(16)9(7-15)8-17-19/h3-4,6,8H,2,5,16H2,1H3
InChIKeyOWEVONPWXJTFQQ-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.72
Rot. Bonds4

About 5-amino-1-(6-propoxy-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile

5-amino-1-(6-propoxy-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile (PubChem CID 82192648) has the molecular formula C14H13N5OS and a molecular weight of 299.36 g/mol. Its IUPAC name is 5-amino-1-(6-propoxy-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(6-propoxy-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile
PubChem CID82192648
Molecular FormulaC14H13N5OS
Molecular Weight299.36 g/mol
Exact Mass299.08
IUPAC Name5-amino-1-(6-propoxy-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile
SMILESCCCOc1ccc2nc(-n3ncc(C#N)c3N)sc2c1
InChIInChI=1S/C14H13N5OS/c1-2-5-20-10-3-4-11-12(6-10)21-14(18-11)19-13(16)9(7-15)8-17-19/h3-4,6,8H,2,5,16H2,1H3
InChIKeyOWEVONPWXJTFQQ-UHFFFAOYSA-N
XLogP2.72
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-bromo-6-propoxy-1,3-benzothiazole
CID 97033817
6-butoxy-1,3-benzothiazole-2-carbonitrile
CID 130461689
5-amino-1-(4-methoxyphenyl)pyrazole-4-carbonitrile
CID 2763873
N-ethyl-6-propoxy-1,3-benzothiazol-2-amine
CID 82105820
3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
CID 82189832
3-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
CID 82189964
4-(ethylamino)-6-propoxyquinoline-3-carbonitrile
CID 55059974
2-bromo-4-propoxybenzonitrile
CID 104573953
(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6276039
2-(5-amino-4-cyanopyrazol-1-yl)ethyl 3-ethoxybenzoate
CID 75370370
6-(2-fluoroethoxy)-1,3-benzothiazol-2-amine
CID 59282924
3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-ol
CID 82189843

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(6-propoxy-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(6-propoxy-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile (CID 82192648) is 5-amino-1-(6-propoxy-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(6-propoxy-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(6-propoxy-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile is CCCOc1ccc2nc(-n3ncc(C#N)c3N)sc2c1.
What is the InChIKey of 5-amino-1-(6-propoxy-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile?
The InChIKey is OWEVONPWXJTFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5OS/c1-2-5-20-10-3-4-11-12(6-10)21-14(18-11)19-13(16)9(7-15)8-17-19/h3-4,6,8H,2,5,16H2,1H3.
What are the key properties of 5-amino-1-(6-propoxy-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile?
5-amino-1-(6-propoxy-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile has a molecular weight of 299.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(6-propoxy-1,3-benzothiazol-2-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 82192648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).