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

C10H15N3O3 — CID 90747552

IUPACtert-butyl N-(5-formyl-1H-pyrazol-4-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cn[nH]c1C=O
InChIInChI=1S/C10H15N3O3/c1-10(2,3)16-9(15)13(4)8-5-11-12-7(8)6-14/h5-6H,1-4H3,(H,11,12)
InChIKeyBZLUHIAJNPKMEZ-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.59
Rot. Bonds2

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

tert-butyl N-(5-formyl-1H-pyrazol-4-yl)-N-methylcarbamate (PubChem CID 90747552) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is tert-butyl N-(5-formyl-1H-pyrazol-4-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(5-formyl-1H-pyrazol-4-yl)-N-methylcarbamate
PubChem CID90747552
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Nametert-butyl N-(5-formyl-1H-pyrazol-4-yl)-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cn[nH]c1C=O
InChIInChI=1S/C10H15N3O3/c1-10(2,3)16-9(15)13(4)8-5-11-12-7(8)6-14/h5-6H,1-4H3,(H,11,12)
InChIKeyBZLUHIAJNPKMEZ-UHFFFAOYSA-N
XLogP1.59
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.59
H-Bond Donors ≤ 51
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)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(5-formyl-1H-pyrazol-4-yl)-N-methylcarbamate (CID 90747552) is tert-butyl N-(5-formyl-1H-pyrazol-4-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(5-formyl-1H-pyrazol-4-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(5-formyl-1H-pyrazol-4-yl)-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cn[nH]c1C=O.
What is the InChIKey of tert-butyl N-(5-formyl-1H-pyrazol-4-yl)-N-methylcarbamate?
The InChIKey is BZLUHIAJNPKMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-10(2,3)16-9(15)13(4)8-5-11-12-7(8)6-14/h5-6H,1-4H3,(H,11,12).
What are the key properties of tert-butyl N-(5-formyl-1H-pyrazol-4-yl)-N-methylcarbamate?
tert-butyl N-(5-formyl-1H-pyrazol-4-yl)-N-methylcarbamate has a molecular weight of 225.25 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 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)-N-methylcarbamate is sourced from PubChem (CID 90747552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).