tert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate

C11H13IN4O2 — CID 118686645

IUPACtert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nn2cccnc2c1I
InChIInChI=1S/C11H13IN4O2/c1-11(2,3)18-10(17)14-8-7(12)9-13-5-4-6-16(9)15-8/h4-6H,1-3H3,(H,14,15,17)
InChIKeyYFAKIGKNCHDQDR-UHFFFAOYSA-N
MW360.16 g/mol
LogP2.68
Rot. Bonds1

About tert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate

tert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate (PubChem CID 118686645) has the molecular formula C11H13IN4O2 and a molecular weight of 360.16 g/mol. Its IUPAC name is tert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate
PubChem CID118686645
Molecular FormulaC11H13IN4O2
Molecular Weight360.16 g/mol
Exact Mass360.01
IUPAC Nametert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1nn2cccnc2c1I
InChIInChI=1S/C11H13IN4O2/c1-11(2,3)18-10(17)14-8-7(12)9-13-5-4-6-16(9)15-8/h4-6H,1-3H3,(H,14,15,17)
InChIKeyYFAKIGKNCHDQDR-UHFFFAOYSA-N
XLogP2.68
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate?
The IUPAC name of tert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate (CID 118686645) is tert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate is CC(C)(C)OC(=O)Nc1nn2cccnc2c1I.
What is the InChIKey of tert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate?
The InChIKey is YFAKIGKNCHDQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN4O2/c1-11(2,3)18-10(17)14-8-7(12)9-13-5-4-6-16(9)15-8/h4-6H,1-3H3,(H,14,15,17).
What are the key properties of tert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate?
tert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate has a molecular weight of 360.16 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-iodopyrazolo[1,5-a]pyrimidin-2-yl)carbamate is sourced from PubChem (CID 118686645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).