tert-butyl N-[2-formyl-3-(2-methylpyrazol-3-yl)propyl]carbamate

C13H21N3O3 — CID 86767724

IUPACtert-butyl N-[2-formyl-3-(2-methylpyrazol-3-yl)propyl]carbamate
SMILESCn1nccc1CC(C=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H21N3O3/c1-13(2,3)19-12(18)14-8-10(9-17)7-11-5-6-15-16(11)4/h5-6,9-10H,7-8H2,1-4H3,(H,14,18)
InChIKeyJYPVVDBCJZRICL-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.30
Rot. Bonds5

About tert-butyl N-[2-formyl-3-(2-methylpyrazol-3-yl)propyl]carbamate

tert-butyl N-[2-formyl-3-(2-methylpyrazol-3-yl)propyl]carbamate (PubChem CID 86767724) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is tert-butyl N-[2-formyl-3-(2-methylpyrazol-3-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-formyl-3-(2-methylpyrazol-3-yl)propyl]carbamate
PubChem CID86767724
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Nametert-butyl N-[2-formyl-3-(2-methylpyrazol-3-yl)propyl]carbamate
SMILESCn1nccc1CC(C=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H21N3O3/c1-13(2,3)19-12(18)14-8-10(9-17)7-11-5-6-15-16(11)4/h5-6,9-10H,7-8H2,1-4H3,(H,14,18)
InChIKeyJYPVVDBCJZRICL-UHFFFAOYSA-N
XLogP1.30
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-formyl-3-(2-methylpyrazol-3-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-formyl-3-(2-methylpyrazol-3-yl)propyl]carbamate (CID 86767724) is tert-butyl N-[2-formyl-3-(2-methylpyrazol-3-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-formyl-3-(2-methylpyrazol-3-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-formyl-3-(2-methylpyrazol-3-yl)propyl]carbamate is Cn1nccc1CC(C=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-formyl-3-(2-methylpyrazol-3-yl)propyl]carbamate?
The InChIKey is JYPVVDBCJZRICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-13(2,3)19-12(18)14-8-10(9-17)7-11-5-6-15-16(11)4/h5-6,9-10H,7-8H2,1-4H3,(H,14,18).
What are the key properties of tert-butyl N-[2-formyl-3-(2-methylpyrazol-3-yl)propyl]carbamate?
tert-butyl N-[2-formyl-3-(2-methylpyrazol-3-yl)propyl]carbamate has a molecular weight of 267.33 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-formyl-3-(2-methylpyrazol-3-yl)propyl]carbamate is sourced from PubChem (CID 86767724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).