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

C10H15N3O3 — CID 45097907

IUPACtert-butyl N-(5-formyl-1-methylpyrazol-4-yl)carbamate
SMILESCn1ncc(NC(=O)OC(C)(C)C)c1C=O
InChIInChI=1S/C10H15N3O3/c1-10(2,3)16-9(15)12-7-5-11-13(4)8(7)6-14/h5-6H,1-4H3,(H,12,15)
InChIKeyBDJOXGZUYXHYHM-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.58
Rot. Bonds2

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

tert-butyl N-(5-formyl-1-methylpyrazol-4-yl)carbamate (PubChem CID 45097907) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is tert-butyl N-(5-formyl-1-methylpyrazol-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-formyl-1-methylpyrazol-4-yl)carbamate
PubChem CID45097907
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Nametert-butyl N-(5-formyl-1-methylpyrazol-4-yl)carbamate
SMILESCn1ncc(NC(=O)OC(C)(C)C)c1C=O
InChIInChI=1S/C10H15N3O3/c1-10(2,3)16-9(15)12-7-5-11-13(4)8(7)6-14/h5-6H,1-4H3,(H,12,15)
InChIKeyBDJOXGZUYXHYHM-UHFFFAOYSA-N
XLogP1.58
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-(5-formyl-1-methylpyrazol-4-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-formyl-1-methylpyrazol-4-yl)carbamate?
The IUPAC name of tert-butyl N-(5-formyl-1-methylpyrazol-4-yl)carbamate (CID 45097907) is tert-butyl N-(5-formyl-1-methylpyrazol-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-formyl-1-methylpyrazol-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-formyl-1-methylpyrazol-4-yl)carbamate is Cn1ncc(NC(=O)OC(C)(C)C)c1C=O.
What is the InChIKey of tert-butyl N-(5-formyl-1-methylpyrazol-4-yl)carbamate?
The InChIKey is BDJOXGZUYXHYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-10(2,3)16-9(15)12-7-5-11-13(4)8(7)6-14/h5-6H,1-4H3,(H,12,15).
What are the key properties of tert-butyl N-(5-formyl-1-methylpyrazol-4-yl)carbamate?
tert-butyl N-(5-formyl-1-methylpyrazol-4-yl)carbamate has a molecular weight of 225.25 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-formyl-1-methylpyrazol-4-yl)carbamate is sourced from PubChem (CID 45097907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).