3-[(5-cyanopyrazin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid

C20H25BN6O6 — CID 175531795

IUPAC3-[(5-cyanopyrazin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(c1cnc(C#N)cn1)c1cc(B2OC(C)(C)C(C)(C)O2)n(C(=O)O)n1
InChIInChI=1S/C20H25BN6O6/c1-18(2,3)31-17(30)26(15-11-23-12(9-22)10-24-15)14-8-13(27(25-14)16(28)29)21-32-19(4,5)20(6,7)33-21/h8,10-11H,1-7H3,(H,28,29)
InChIKeyZKWIUULUVILCMF-UHFFFAOYSA-N
MW456.27 g/mol
LogP2.44
Rot. Bonds3

About 3-[(5-cyanopyrazin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid

3-[(5-cyanopyrazin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid (PubChem CID 175531795) has the molecular formula C20H25BN6O6 and a molecular weight of 456.27 g/mol. Its IUPAC name is 3-[(5-cyanopyrazin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid.

Molecular Properties

Compound Name3-[(5-cyanopyrazin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid
PubChem CID175531795
Molecular FormulaC20H25BN6O6
Molecular Weight456.27 g/mol
Exact Mass456.19
IUPAC Name3-[(5-cyanopyrazin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(c1cnc(C#N)cn1)c1cc(B2OC(C)(C)C(C)(C)O2)n(C(=O)O)n1
InChIInChI=1S/C20H25BN6O6/c1-18(2,3)31-17(30)26(15-11-23-12(9-22)10-24-15)14-8-13(27(25-14)16(28)29)21-32-19(4,5)20(6,7)33-21/h8,10-11H,1-7H3,(H,28,29)
InChIKeyZKWIUULUVILCMF-UHFFFAOYSA-N
XLogP2.44
TPSA152.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.27
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[(5-cyanopyrazin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid with MolForge

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Related Compounds

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
N,N-dimethyl-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide
CID 53431576
tert-butyl 6-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate
CID 164886180
tert-butyl N-butyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 75487100
tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate
CID 131518473
tert-butyl N-[7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175803529
tert-butyl N-[2-[(6-cyano-3-pyridinyl)-methylamino]ethyl]-N-methylcarbamate
CID 86781803
tert-butyl N-methyl-N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-yl]carbamate
CID 71647229
tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]pyridine-1-carboxylate
CID 129353879
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethoxy]ethyl]carbamate
CID 169021510
tert-butyl N-[5-chloro-4-(3-cyano-6,6-dimethyl-5,7-dihydropyrrolizin-1-yl)-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 166847072
tert-butyl N-[5-cyano-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 168926547

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyanopyrazin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid?
The IUPAC name of 3-[(5-cyanopyrazin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid (CID 175531795) is 3-[(5-cyanopyrazin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid.
What is the SMILES notation for 3-[(5-cyanopyrazin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid?
The canonical SMILES for 3-[(5-cyanopyrazin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid is CC(C)(C)OC(=O)N(c1cnc(C#N)cn1)c1cc(B2OC(C)(C)C(C)(C)O2)n(C(=O)O)n1.
What is the InChIKey of 3-[(5-cyanopyrazin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid?
The InChIKey is ZKWIUULUVILCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BN6O6/c1-18(2,3)31-17(30)26(15-11-23-12(9-22)10-24-15)14-8-13(27(25-14)16(28)29)21-32-19(4,5)20(6,7)33-21/h8,10-11H,1-7H3,(H,28,29).
What are the key properties of 3-[(5-cyanopyrazin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid?
3-[(5-cyanopyrazin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid has a molecular weight of 456.27 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyanopyrazin-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid is sourced from PubChem (CID 175531795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).