4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]borinane-1-carbonitrile

C19H19BN6S — CID 178051085

IUPAC4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]borinane-1-carbonitrile
SMILESCc1cc2cc(-c3nn4cc(C5CCB(C#N)CC5)nc4s3)cc(C)n2n1
InChIInChI=1S/C19H19BN6S/c1-12-7-16-9-15(8-13(2)26(16)23-12)18-24-25-10-17(22-19(25)27-18)14-3-5-20(11-21)6-4-14/h7-10,14H,3-6H2,1-2H3
InChIKeyMFZKIKUYWFABRT-UHFFFAOYSA-N
MW374.28 g/mol
LogP4.16
Rot. Bonds2

About 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]borinane-1-carbonitrile

4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]borinane-1-carbonitrile (PubChem CID 178051085) has the molecular formula C19H19BN6S and a molecular weight of 374.28 g/mol. Its IUPAC name is 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]borinane-1-carbonitrile.

Molecular Properties

Compound Name4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]borinane-1-carbonitrile
PubChem CID178051085
Molecular FormulaC19H19BN6S
Molecular Weight374.28 g/mol
Exact Mass374.15
IUPAC Name4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]borinane-1-carbonitrile
SMILESCc1cc2cc(-c3nn4cc(C5CCB(C#N)CC5)nc4s3)cc(C)n2n1
InChIInChI=1S/C19H19BN6S/c1-12-7-16-9-15(8-13(2)26(16)23-12)18-24-25-10-17(22-19(25)27-18)14-3-5-20(11-21)6-4-14/h7-10,14H,3-6H2,1-2H3
InChIKeyMFZKIKUYWFABRT-UHFFFAOYSA-N
XLogP4.16
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]borinane-1-carbonitrile?
The IUPAC name of 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]borinane-1-carbonitrile (CID 178051085) is 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]borinane-1-carbonitrile.
What is the SMILES notation for 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]borinane-1-carbonitrile?
The canonical SMILES for 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]borinane-1-carbonitrile is Cc1cc2cc(-c3nn4cc(C5CCB(C#N)CC5)nc4s3)cc(C)n2n1.
What is the InChIKey of 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]borinane-1-carbonitrile?
The InChIKey is MFZKIKUYWFABRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BN6S/c1-12-7-16-9-15(8-13(2)26(16)23-12)18-24-25-10-17(22-19(25)27-18)14-3-5-20(11-21)6-4-14/h7-10,14H,3-6H2,1-2H3.
What are the key properties of 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]borinane-1-carbonitrile?
4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]borinane-1-carbonitrile has a molecular weight of 374.28 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,7-dimethylpyrazolo[1,5-a]pyridin-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]borinane-1-carbonitrile is sourced from PubChem (CID 178051085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).