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4-(4-chloro-2-methylphenyl)-2-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine

C19H19ClN4S — CID 136639951

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(4-chloro-2-methylphenyl)-2-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine
SMILESCc1cc(Cl)ccc1C1SCCNc2nn(C)c(-c3ccccn3)c21
InChIInChI=1S/C19H19ClN4S/c1-12-11-13(20)6-7-14(12)18-16-17(15-5-3-4-8-21-15)24(2)23-19(16)22-9-10-25-18/h3-8,11,18H,9-10H2,1-2H3,(H,22,23)
InChIKeyYBUPSEGAZUJWDB-UHFFFAOYSA-N
MW370.91 g/mol
LogP4.69
Rot. Bonds2

About 4-(4-chloro-2-methylphenyl)-2-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine

4-(4-chloro-2-methylphenyl)-2-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine (PubChem CID 136639951) has the molecular formula C19H19ClN4S and a molecular weight of 370.91 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenyl)-2-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenyl)-2-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine
PubChem CID136639951
Molecular FormulaC19H19ClN4S
Molecular Weight370.91 g/mol
Exact Mass370.10
IUPAC Name4-(4-chloro-2-methylphenyl)-2-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine
SMILESCc1cc(Cl)ccc1C1SCCNc2nn(C)c(-c3ccccn3)c21
InChIInChI=1S/C19H19ClN4S/c1-12-11-13(20)6-7-14(12)18-16-17(15-5-3-4-8-21-15)24(2)23-19(16)22-9-10-25-18/h3-8,11,18H,9-10H2,1-2H3,(H,22,23)
InChIKeyYBUPSEGAZUJWDB-UHFFFAOYSA-N
XLogP4.69
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.91
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenyl)-2-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine?
The IUPAC name of 4-(4-chloro-2-methylphenyl)-2-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine (CID 136639951) is 4-(4-chloro-2-methylphenyl)-2-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine.
What is the SMILES notation for 4-(4-chloro-2-methylphenyl)-2-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine?
The canonical SMILES for 4-(4-chloro-2-methylphenyl)-2-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine is Cc1cc(Cl)ccc1C1SCCNc2nn(C)c(-c3ccccn3)c21.
What is the InChIKey of 4-(4-chloro-2-methylphenyl)-2-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine?
The InChIKey is YBUPSEGAZUJWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4S/c1-12-11-13(20)6-7-14(12)18-16-17(15-5-3-4-8-21-15)24(2)23-19(16)22-9-10-25-18/h3-8,11,18H,9-10H2,1-2H3,(H,22,23).
What are the key properties of 4-(4-chloro-2-methylphenyl)-2-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine?
4-(4-chloro-2-methylphenyl)-2-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine has a molecular weight of 370.91 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenyl)-2-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[3,4-e][1,4]thiazepine is sourced from PubChem (CID 136639951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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