2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidine

C14H19BN4O2 — CID 169303747

IUPAC2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidine
SMILESCc1nccc(-n2cc(B3OC(C)(C)C(C)(C)O3)cn2)n1
InChIInChI=1S/C14H19BN4O2/c1-10-16-7-6-12(18-10)19-9-11(8-17-19)15-20-13(2,3)14(4,5)21-15/h6-9H,1-5H3
InChIKeyMDTPTQJNNNBOCD-UHFFFAOYSA-N
MW286.14 g/mol
LogP1.27
Rot. Bonds2

About 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidine

2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidine (PubChem CID 169303747) has the molecular formula C14H19BN4O2 and a molecular weight of 286.14 g/mol. Its IUPAC name is 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidine.

Molecular Properties

Compound Name2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidine
PubChem CID169303747
Molecular FormulaC14H19BN4O2
Molecular Weight286.14 g/mol
Exact Mass286.16
IUPAC Name2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidine
SMILESCc1nccc(-n2cc(B3OC(C)(C)C(C)(C)O3)cn2)n1
InChIInChI=1S/C14H19BN4O2/c1-10-16-7-6-12(18-10)19-9-11(8-17-19)15-20-13(2,3)14(4,5)21-15/h6-9H,1-5H3
InChIKeyMDTPTQJNNNBOCD-UHFFFAOYSA-N
XLogP1.27
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 56965771
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile
CID 66520914
1-(2-methylpyrimidin-4-yl)pyrazole-4-carboxylic acid
CID 62770775
1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 66521009
1-(4-fluoro-2-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 66521162
4-(4-methylpyrazol-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 66520846
bis(phosphanyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane
CID 123424092
5-bromo-2-pyrazol-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidin-4-amine
CID 142411419
1-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 90104495
3-(4-pyrazin-2-ylpyrazol-1-yl)benzonitrile;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile
CID 159320432
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethane-1,1-diol
CID 163781917
1-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 2759392

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidine?
The IUPAC name of 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidine (CID 169303747) is 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidine.
What is the SMILES notation for 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidine?
The canonical SMILES for 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidine is Cc1nccc(-n2cc(B3OC(C)(C)C(C)(C)O3)cn2)n1.
What is the InChIKey of 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidine?
The InChIKey is MDTPTQJNNNBOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN4O2/c1-10-16-7-6-12(18-10)19-9-11(8-17-19)15-20-13(2,3)14(4,5)21-15/h6-9H,1-5H3.
What are the key properties of 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidine?
2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidine has a molecular weight of 286.14 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidine is sourced from PubChem (CID 169303747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).