tert-butyl N-[(2-bromo-7-ethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)amino]carbamate

C14H18BrN5O3 — CID 122663338

IUPACtert-butyl N-[(2-bromo-7-ethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)amino]carbamate
SMILESCCc1cc(C(=O)NNC(=O)OC(C)(C)C)nc2cc(Br)nn12
InChIInChI=1S/C14H18BrN5O3/c1-5-8-6-9(16-11-7-10(15)19-20(8)11)12(21)17-18-13(22)23-14(2,3)4/h6-7H,5H2,1-4H3,(H,17,21)(H,18,22)
InChIKeyMTYFLIQAOLSRST-UHFFFAOYSA-N
MW384.23 g/mol
LogP2.22
Rot. Bonds2

About tert-butyl N-[(2-bromo-7-ethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)amino]carbamate

tert-butyl N-[(2-bromo-7-ethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)amino]carbamate (PubChem CID 122663338) has the molecular formula C14H18BrN5O3 and a molecular weight of 384.23 g/mol. Its IUPAC name is tert-butyl N-[(2-bromo-7-ethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-bromo-7-ethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)amino]carbamate
PubChem CID122663338
Molecular FormulaC14H18BrN5O3
Molecular Weight384.23 g/mol
Exact Mass383.06
IUPAC Nametert-butyl N-[(2-bromo-7-ethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)amino]carbamate
SMILESCCc1cc(C(=O)NNC(=O)OC(C)(C)C)nc2cc(Br)nn12
InChIInChI=1S/C14H18BrN5O3/c1-5-8-6-9(16-11-7-10(15)19-20(8)11)12(21)17-18-13(22)23-14(2,3)4/h6-7H,5H2,1-4H3,(H,17,21)(H,18,22)
InChIKeyMTYFLIQAOLSRST-UHFFFAOYSA-N
XLogP2.22
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-bromo-7-ethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)amino]carbamate?
The IUPAC name of tert-butyl N-[(2-bromo-7-ethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)amino]carbamate (CID 122663338) is tert-butyl N-[(2-bromo-7-ethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(2-bromo-7-ethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(2-bromo-7-ethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)amino]carbamate is CCc1cc(C(=O)NNC(=O)OC(C)(C)C)nc2cc(Br)nn12.
What is the InChIKey of tert-butyl N-[(2-bromo-7-ethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)amino]carbamate?
The InChIKey is MTYFLIQAOLSRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5O3/c1-5-8-6-9(16-11-7-10(15)19-20(8)11)12(21)17-18-13(22)23-14(2,3)4/h6-7H,5H2,1-4H3,(H,17,21)(H,18,22).
What are the key properties of tert-butyl N-[(2-bromo-7-ethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)amino]carbamate?
tert-butyl N-[(2-bromo-7-ethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)amino]carbamate has a molecular weight of 384.23 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-bromo-7-ethylpyrazolo[1,5-a]pyrimidine-5-carbonyl)amino]carbamate is sourced from PubChem (CID 122663338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).