3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide

C13H15N5S — CID 3959320

IUPAC3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
SMILESNC(=S)n1nc(-c2cccnc2)c2c1NCCCC2
InChIInChI=1S/C13H15N5S/c14-13(19)18-12-10(5-1-2-7-16-12)11(17-18)9-4-3-6-15-8-9/h3-4,6,8,16H,1-2,5,7H2,(H2,14,19)
InChIKeyIAJNMCNYMFJMOC-UHFFFAOYSA-N
MW273.36 g/mol
LogP1.78
Rot. Bonds1

About 3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide

3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide (PubChem CID 3959320) has the molecular formula C13H15N5S and a molecular weight of 273.36 g/mol. Its IUPAC name is 3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide.

Molecular Properties

Compound Name3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
PubChem CID3959320
Molecular FormulaC13H15N5S
Molecular Weight273.36 g/mol
Exact Mass273.10
IUPAC Name3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
SMILESNC(=S)n1nc(-c2cccnc2)c2c1NCCCC2
InChIInChI=1S/C13H15N5S/c14-13(19)18-12-10(5-1-2-7-16-12)11(17-18)9-4-3-6-15-8-9/h3-4,6,8,16H,1-2,5,7H2,(H2,14,19)
InChIKeyIAJNMCNYMFJMOC-UHFFFAOYSA-N
XLogP1.78
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4572183
3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
CID 3880317
1-methyl-3-pyridin-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4561761
3-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide
CID 5021708
3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide
CID 5158976
3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide
CID 5027383
3-[3-(dimethylamino)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide
CID 3954230
3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide
CID 5137521
1-(4-methylphenyl)-3-pyridin-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3952494
1-(4-chlorophenyl)-3-pyridin-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4590575
1-methyl-3-pyridin-4-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4687311
1-(2-chlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3903489

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide?
The IUPAC name of 3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide (CID 3959320) is 3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide.
What is the SMILES notation for 3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide?
The canonical SMILES for 3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide is NC(=S)n1nc(-c2cccnc2)c2c1NCCCC2.
What is the InChIKey of 3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide?
The InChIKey is IAJNMCNYMFJMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5S/c14-13(19)18-12-10(5-1-2-7-16-12)11(17-18)9-4-3-6-15-8-9/h3-4,6,8,16H,1-2,5,7H2,(H2,14,19).
What are the key properties of 3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide?
3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide has a molecular weight of 273.36 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carbothioamide is sourced from PubChem (CID 3959320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).