[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpyrazol-3-yl)amino]-4-pyridinyl]boronic acid

C14H19BN4O4 — CID 163480762

IUPAC[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpyrazol-3-yl)amino]-4-pyridinyl]boronic acid
SMILESCn1nccc1N(C(=O)OC(C)(C)C)c1cc(B(O)O)ccn1
InChIInChI=1S/C14H19BN4O4/c1-14(2,3)23-13(20)19(12-6-8-17-18(12)4)11-9-10(15(21)22)5-7-16-11/h5-9,21-22H,1-4H3
InChIKeyCEHXKKNRKWOPHO-UHFFFAOYSA-N
MW318.14 g/mol
LogP0.57
Rot. Bonds3

About [2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpyrazol-3-yl)amino]-4-pyridinyl]boronic acid

[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpyrazol-3-yl)amino]-4-pyridinyl]boronic acid (PubChem CID 163480762) has the molecular formula C14H19BN4O4 and a molecular weight of 318.14 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpyrazol-3-yl)amino]-4-pyridinyl]boronic acid.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpyrazol-3-yl)amino]-4-pyridinyl]boronic acid
PubChem CID163480762
Molecular FormulaC14H19BN4O4
Molecular Weight318.14 g/mol
Exact Mass318.15
IUPAC Name[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpyrazol-3-yl)amino]-4-pyridinyl]boronic acid
SMILESCn1nccc1N(C(=O)OC(C)(C)C)c1cc(B(O)O)ccn1
InChIInChI=1S/C14H19BN4O4/c1-14(2,3)23-13(20)19(12-6-8-17-18(12)4)11-9-10(15(21)22)5-7-16-11/h5-9,21-22H,1-4H3
InChIKeyCEHXKKNRKWOPHO-UHFFFAOYSA-N
XLogP0.57
TPSA100.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1R)-1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4-pyridinyl]boronic acid
CID 163278196
tert-butyl N-(2,4-dichlorophenyl)-N-(4-methyl-2-pyridinyl)carbamate
CID 91756732
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylic acid
CID 22036054
tert-butyl N-(2-fluoro-4-methylphenyl)-N-(4-methyl-2-pyridinyl)carbamate
CID 91756539
[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]boronic acid
CID 66545386
tert-butyl 2-methylpyrazole-3-carboxylate
CID 63896646
tert-butyl N-(3-iodophenyl)-N-(4-methyl-2-pyridinyl)carbamate
CID 53414515
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 148899735
tert-butyl N-(4-acetyl-2-pyridinyl)-N-methylcarbamate
CID 70946479
[3-chloro-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]boronic acid
CID 150875180
tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 75529918
tert-butyl N-(2-bromopyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 142721523

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpyrazol-3-yl)amino]-4-pyridinyl]boronic acid?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpyrazol-3-yl)amino]-4-pyridinyl]boronic acid (CID 163480762) is [2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpyrazol-3-yl)amino]-4-pyridinyl]boronic acid.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpyrazol-3-yl)amino]-4-pyridinyl]boronic acid?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpyrazol-3-yl)amino]-4-pyridinyl]boronic acid is Cn1nccc1N(C(=O)OC(C)(C)C)c1cc(B(O)O)ccn1.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpyrazol-3-yl)amino]-4-pyridinyl]boronic acid?
The InChIKey is CEHXKKNRKWOPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN4O4/c1-14(2,3)23-13(20)19(12-6-8-17-18(12)4)11-9-10(15(21)22)5-7-16-11/h5-9,21-22H,1-4H3.
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpyrazol-3-yl)amino]-4-pyridinyl]boronic acid?
[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpyrazol-3-yl)amino]-4-pyridinyl]boronic acid has a molecular weight of 318.14 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpyrazol-3-yl)amino]-4-pyridinyl]boronic acid is sourced from PubChem (CID 163480762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).