[5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]boronic acid

C12H16BClN4O4 — CID 176913758

IUPAC[5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]boronic acid
SMILESCN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(B(O)O)cnn12
InChIInChI=1S/C12H16BClN4O4/c1-12(2,3)22-11(19)17(4)9-5-8(14)16-10-7(13(20)21)6-15-18(9)10/h5-6,20-21H,1-4H3
InChIKeyJGVAMXAXJNQHJX-UHFFFAOYSA-N
MW326.55 g/mol
LogP0.43
Rot. Bonds2

About [5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]boronic acid

[5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]boronic acid (PubChem CID 176913758) has the molecular formula C12H16BClN4O4 and a molecular weight of 326.55 g/mol. Its IUPAC name is [5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]boronic acid.

Molecular Properties

Compound Name[5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]boronic acid
PubChem CID176913758
Molecular FormulaC12H16BClN4O4
Molecular Weight326.55 g/mol
Exact Mass326.10
IUPAC Name[5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]boronic acid
SMILESCN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(B(O)O)cnn12
InChIInChI=1S/C12H16BClN4O4/c1-12(2,3)22-11(19)17(4)9-5-8(14)16-10-7(13(20)21)6-15-18(9)10/h5-6,20-21H,1-4H3
InChIKeyJGVAMXAXJNQHJX-UHFFFAOYSA-N
XLogP0.43
TPSA100.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.55
LogP ≤ 50.43
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

tert-butyl N-[5-chloro-3-(2-methoxyacetyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 176913724
tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 157334685
tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-(trideuteriomethyl)carbamate
CID 161010340
tert-butyl N-[5-chloro-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 137449302
tert-butyl N-[5-chloro-3-[[(1R)-2-methylcyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 163747151
tert-butyl N-(5-chloro-3-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;N-cyclopropylformamide;ethane
CID 142523584
tert-butyl N-[5-chloro-3-[[(1S,2S)-2-methoxycyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 137457848
tert-butyl N-[5-chloro-3-[[(4S)-4-hydroxyoxolan-3-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 139373555
tert-butyl N-[5-chloro-3-[[(1R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 139373488
tert-butyl N-[5-chloro-3-[[(1R,3R)-3-methoxycyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 139425665
tert-butyl N-[5-chloro-3-[[(1S,2S)-2-hydroxy-2-methylcyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 137457521
tert-butyl N-[5-chloro-3-[[(1R,2R)-2-ethoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 139383826

Frequently Asked Questions

What is the IUPAC name of [5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]boronic acid?
The IUPAC name of [5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]boronic acid (CID 176913758) is [5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]boronic acid.
What is the SMILES notation for [5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]boronic acid?
The canonical SMILES for [5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]boronic acid is CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(B(O)O)cnn12.
What is the InChIKey of [5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]boronic acid?
The InChIKey is JGVAMXAXJNQHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BClN4O4/c1-12(2,3)22-11(19)17(4)9-5-8(14)16-10-7(13(20)21)6-15-18(9)10/h5-6,20-21H,1-4H3.
What are the key properties of [5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]boronic acid?
[5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]boronic acid has a molecular weight of 326.55 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]boronic acid is sourced from PubChem (CID 176913758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).