2-[1-ethylsulfonyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C16H25BN4O4S — CID 125462124

IUPAC2-[1-ethylsulfonyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C16H25BN4O4S/c1-6-26(22,23)20-11-16(12-20,7-8-18)21-10-13(9-19-21)17-24-14(2,3)15(4,5)25-17/h9-10H,6-7,11-12H2,1-5H3
InChIKeyLHTUCYOPHHHUEE-UHFFFAOYSA-N
MW380.28 g/mol
LogP0.46
Rot. Bonds5

About 2-[1-ethylsulfonyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-ethylsulfonyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 125462124) has the molecular formula C16H25BN4O4S and a molecular weight of 380.28 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-ethylsulfonyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID125462124
Molecular FormulaC16H25BN4O4S
Molecular Weight380.28 g/mol
Exact Mass380.17
IUPAC Name2-[1-ethylsulfonyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C16H25BN4O4S/c1-6-26(22,23)20-11-16(12-20,7-8-18)21-10-13(9-19-21)17-24-14(2,3)15(4,5)25-17/h9-10H,6-7,11-12H2,1-5H3
InChIKeyLHTUCYOPHHHUEE-UHFFFAOYSA-N
XLogP0.46
TPSA97.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile
CID 90296660
2-[3-methoxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
CID 140807328
ethyl 2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopropyl]acetate
CID 90296726
4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-5,6-dimethylpyrimidin-2-yl]amino]benzonitrile
CID 123179436
2-[1-ethylsulfonyl-3-[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 167126037
potassium [3-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazole-4-carboximidoyl]-1H-pyrrol-2-yl]-methylazanide
CID 166481740
2-[cyclopentyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]amino]acetonitrile
CID 153263750
1-[(1-methylcyclopropyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 67812664
1-ethylsulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole
CID 53217231
1-ethyl-4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 164531176
1-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 53407213
2-[1-ethylsulfonyl-3-[4-[4-[5-(hydroxymethyl)furan-2-yl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 164621999

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-ethylsulfonyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 125462124) is 2-[1-ethylsulfonyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-ethylsulfonyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-ethylsulfonyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1.
What is the InChIKey of 2-[1-ethylsulfonyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is LHTUCYOPHHHUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BN4O4S/c1-6-26(22,23)20-11-16(12-20,7-8-18)21-10-13(9-19-21)17-24-14(2,3)15(4,5)25-17/h9-10H,6-7,11-12H2,1-5H3.
What are the key properties of 2-[1-ethylsulfonyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-ethylsulfonyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 380.28 g/mol, XLogP of 0.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethylsulfonyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 125462124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).