tert-butyl N-(5-formyl-1H-pyrazol-4-yl)carbamate

C9H13N3O3 — CID 88585636

IUPACtert-butyl N-(5-formyl-1H-pyrazol-4-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cn[nH]c1C=O
InChIInChI=1S/C9H13N3O3/c1-9(2,3)15-8(14)11-6-4-10-12-7(6)5-13/h4-5H,1-3H3,(H,10,12)(H,11,14)
InChIKeyVXZRDBMLHVHNMU-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.57
Rot. Bonds2

About tert-butyl N-(5-formyl-1H-pyrazol-4-yl)carbamate

tert-butyl N-(5-formyl-1H-pyrazol-4-yl)carbamate (PubChem CID 88585636) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is tert-butyl N-(5-formyl-1H-pyrazol-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-formyl-1H-pyrazol-4-yl)carbamate
PubChem CID88585636
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Nametert-butyl N-(5-formyl-1H-pyrazol-4-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cn[nH]c1C=O
InChIInChI=1S/C9H13N3O3/c1-9(2,3)15-8(14)11-6-4-10-12-7(6)5-13/h4-5H,1-3H3,(H,10,12)(H,11,14)
InChIKeyVXZRDBMLHVHNMU-UHFFFAOYSA-N
XLogP1.57
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-formyl-1H-pyrazol-4-yl)carbamate?
The IUPAC name of tert-butyl N-(5-formyl-1H-pyrazol-4-yl)carbamate (CID 88585636) is tert-butyl N-(5-formyl-1H-pyrazol-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-formyl-1H-pyrazol-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-formyl-1H-pyrazol-4-yl)carbamate is CC(C)(C)OC(=O)Nc1cn[nH]c1C=O.
What is the InChIKey of tert-butyl N-(5-formyl-1H-pyrazol-4-yl)carbamate?
The InChIKey is VXZRDBMLHVHNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-9(2,3)15-8(14)11-6-4-10-12-7(6)5-13/h4-5H,1-3H3,(H,10,12)(H,11,14).
What are the key properties of tert-butyl N-(5-formyl-1H-pyrazol-4-yl)carbamate?
tert-butyl N-(5-formyl-1H-pyrazol-4-yl)carbamate has a molecular weight of 211.22 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-formyl-1H-pyrazol-4-yl)carbamate is sourced from PubChem (CID 88585636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).