ethenyl 1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-N-(2-methoxyethyl)azetidine-3-carboximidothioate

C18H24ClN5OS — CID 123677061

IUPACethenyl 1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-N-(2-methoxyethyl)azetidine-3-carboximidothioate
SMILESC=CS/C(=N\CCOC)C1CN(c2nn(C(C)C)c3cc(Cl)ncc23)C1
InChIInChI=1S/C18H24ClN5OS/c1-5-26-18(20-6-7-25-4)13-10-23(11-13)17-14-9-21-16(19)8-15(14)24(22-17)12(2)3/h5,8-9,12-13H,1,6-7,10-11H2,2-4H3/b20-18-
InChIKeyQECAJYRRJMTTMG-ZZEZOPTASA-N
MW393.94 g/mol
LogP4.02
Rot. Bonds7

About ethenyl 1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-N-(2-methoxyethyl)azetidine-3-carboximidothioate

ethenyl 1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-N-(2-methoxyethyl)azetidine-3-carboximidothioate (PubChem CID 123677061) has the molecular formula C18H24ClN5OS and a molecular weight of 393.94 g/mol. Its IUPAC name is ethenyl 1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-N-(2-methoxyethyl)azetidine-3-carboximidothioate.

Molecular Properties

Compound Nameethenyl 1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-N-(2-methoxyethyl)azetidine-3-carboximidothioate
PubChem CID123677061
Molecular FormulaC18H24ClN5OS
Molecular Weight393.94 g/mol
Exact Mass393.14
IUPAC Nameethenyl 1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-N-(2-methoxyethyl)azetidine-3-carboximidothioate
SMILESC=CS/C(=N\CCOC)C1CN(c2nn(C(C)C)c3cc(Cl)ncc23)C1
InChIInChI=1S/C18H24ClN5OS/c1-5-26-18(20-6-7-25-4)13-10-23(11-13)17-14-9-21-16(19)8-15(14)24(22-17)12(2)3/h5,8-9,12-13H,1,6-7,10-11H2,2-4H3/b20-18-
InChIKeyQECAJYRRJMTTMG-ZZEZOPTASA-N
XLogP4.02
TPSA55.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-N-(2-methoxyethyl)azetidine-3-carboximidothioate?
The IUPAC name of ethenyl 1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-N-(2-methoxyethyl)azetidine-3-carboximidothioate (CID 123677061) is ethenyl 1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-N-(2-methoxyethyl)azetidine-3-carboximidothioate.
What is the SMILES notation for ethenyl 1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-N-(2-methoxyethyl)azetidine-3-carboximidothioate?
The canonical SMILES for ethenyl 1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-N-(2-methoxyethyl)azetidine-3-carboximidothioate is C=CS/C(=N\CCOC)C1CN(c2nn(C(C)C)c3cc(Cl)ncc23)C1.
What is the InChIKey of ethenyl 1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-N-(2-methoxyethyl)azetidine-3-carboximidothioate?
The InChIKey is QECAJYRRJMTTMG-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H24ClN5OS/c1-5-26-18(20-6-7-25-4)13-10-23(11-13)17-14-9-21-16(19)8-15(14)24(22-17)12(2)3/h5,8-9,12-13H,1,6-7,10-11H2,2-4H3/b20-18-.
What are the key properties of ethenyl 1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-N-(2-methoxyethyl)azetidine-3-carboximidothioate?
ethenyl 1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-N-(2-methoxyethyl)azetidine-3-carboximidothioate has a molecular weight of 393.94 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-N-(2-methoxyethyl)azetidine-3-carboximidothioate is sourced from PubChem (CID 123677061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).