5-amino-1-propan-2-yl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrazole-4-carbonitrile

C18H24BN5O2 — CID 162485604

IUPAC5-amino-1-propan-2-yl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrazole-4-carbonitrile
SMILESCC(C)n1nc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)c(C#N)c1N
InChIInChI=1S/C18H24BN5O2/c1-11(2)24-16(21)13(9-20)15(23-24)14-8-7-12(10-22-14)19-25-17(3,4)18(5,6)26-19/h7-8,10-11H,21H2,1-6H3
InChIKeyMKOIJDWEJMVPQO-UHFFFAOYSA-N
MW353.24 g/mol
LogP2.28
Rot. Bonds3

About 5-amino-1-propan-2-yl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrazole-4-carbonitrile

5-amino-1-propan-2-yl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrazole-4-carbonitrile (PubChem CID 162485604) has the molecular formula C18H24BN5O2 and a molecular weight of 353.24 g/mol. Its IUPAC name is 5-amino-1-propan-2-yl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-propan-2-yl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrazole-4-carbonitrile
PubChem CID162485604
Molecular FormulaC18H24BN5O2
Molecular Weight353.24 g/mol
Exact Mass353.20
IUPAC Name5-amino-1-propan-2-yl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrazole-4-carbonitrile
SMILESCC(C)n1nc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)c(C#N)c1N
InChIInChI=1S/C18H24BN5O2/c1-11(2)24-16(21)13(9-20)15(23-24)14-8-7-12(10-22-14)19-25-17(3,4)18(5,6)26-19/h7-8,10-11H,21H2,1-6H3
InChIKeyMKOIJDWEJMVPQO-UHFFFAOYSA-N
XLogP2.28
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 52.28
H-Bond Donors ≤ 51
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 5-amino-1-propan-2-yl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-propan-2-yl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrazole-4-carbonitrile (CID 162485604) is 5-amino-1-propan-2-yl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-propan-2-yl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-propan-2-yl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrazole-4-carbonitrile is CC(C)n1nc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)c(C#N)c1N.
What is the InChIKey of 5-amino-1-propan-2-yl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrazole-4-carbonitrile?
The InChIKey is MKOIJDWEJMVPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BN5O2/c1-11(2)24-16(21)13(9-20)15(23-24)14-8-7-12(10-22-14)19-25-17(3,4)18(5,6)26-19/h7-8,10-11H,21H2,1-6H3.
What are the key properties of 5-amino-1-propan-2-yl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrazole-4-carbonitrile?
5-amino-1-propan-2-yl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrazole-4-carbonitrile has a molecular weight of 353.24 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-propan-2-yl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 162485604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).