3-(3-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol

C13H22BN3O2S — CID 170802588

IUPAC3-(3-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
SMILESCn1cc(C=C(CS)B2OC(C)(C)C(C)(C)O2)c(N)n1
InChIInChI=1S/C13H22BN3O2S/c1-12(2)13(3,4)19-14(18-12)10(8-20)6-9-7-17(5)16-11(9)15/h6-7,20H,8H2,1-5H3,(H2,15,16)
InChIKeyYNMNPEBSUIXEPT-UHFFFAOYSA-N
MW295.22 g/mol
LogP1.95
Rot. Bonds3

About 3-(3-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol

3-(3-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol (PubChem CID 170802588) has the molecular formula C13H22BN3O2S and a molecular weight of 295.22 g/mol. Its IUPAC name is 3-(3-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(3-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
PubChem CID170802588
Molecular FormulaC13H22BN3O2S
Molecular Weight295.22 g/mol
Exact Mass295.15
IUPAC Name3-(3-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
SMILESCn1cc(C=C(CS)B2OC(C)(C)C(C)(C)O2)c(N)n1
InChIInChI=1S/C13H22BN3O2S/c1-12(2)13(3,4)19-14(18-12)10(8-20)6-9-7-17(5)16-11(9)15/h6-7,20H,8H2,1-5H3,(H2,15,16)
InChIKeyYNMNPEBSUIXEPT-UHFFFAOYSA-N
XLogP1.95
TPSA62.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-aminonaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803727
3-(4,5-diamino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803039
3-(2,3-diamino-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803034
N-[3-(1,3-dimethylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807405
3-(5-amino-2-fluoro-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803067
3-[2-(difluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802910
3-(2,6-dichloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802822
4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170802686
3-(2-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803756
2-amino-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170803484
2-amino-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170803047
3-(3-amino-6-fluoro-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802719

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The IUPAC name of 3-(3-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol (CID 170802588) is 3-(3-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(3-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(3-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol is Cn1cc(C=C(CS)B2OC(C)(C)C(C)(C)O2)c(N)n1.
What is the InChIKey of 3-(3-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The InChIKey is YNMNPEBSUIXEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BN3O2S/c1-12(2)13(3,4)19-14(18-12)10(8-20)6-9-7-17(5)16-11(9)15/h6-7,20H,8H2,1-5H3,(H2,15,16).
What are the key properties of 3-(3-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
3-(3-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol has a molecular weight of 295.22 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol is sourced from PubChem (CID 170802588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).