tert-butyl N-[1-(1-formylpyrazol-3-yl)propan-2-yl]carbamate

C12H19N3O3 — CID 91011732

IUPACtert-butyl N-[1-(1-formylpyrazol-3-yl)propan-2-yl]carbamate
SMILESCC(Cc1ccn(C=O)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H19N3O3/c1-9(13-11(17)18-12(2,3)4)7-10-5-6-15(8-16)14-10/h5-6,8-9H,7H2,1-4H3,(H,13,17)
InChIKeyQVAFQPAAKSZPTQ-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.38
Rot. Bonds4

About tert-butyl N-[1-(1-formylpyrazol-3-yl)propan-2-yl]carbamate

tert-butyl N-[1-(1-formylpyrazol-3-yl)propan-2-yl]carbamate (PubChem CID 91011732) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is tert-butyl N-[1-(1-formylpyrazol-3-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1-formylpyrazol-3-yl)propan-2-yl]carbamate
PubChem CID91011732
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Nametert-butyl N-[1-(1-formylpyrazol-3-yl)propan-2-yl]carbamate
SMILESCC(Cc1ccn(C=O)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H19N3O3/c1-9(13-11(17)18-12(2,3)4)7-10-5-6-15(8-16)14-10/h5-6,8-9H,7H2,1-4H3,(H,13,17)
InChIKeyQVAFQPAAKSZPTQ-UHFFFAOYSA-N
XLogP1.38
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.38
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-[1-(1-formylpyrazol-3-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(1-formylpyrazol-3-yl)propan-2-yl]carbamate (CID 91011732) is tert-butyl N-[1-(1-formylpyrazol-3-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(1-formylpyrazol-3-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(1-formylpyrazol-3-yl)propan-2-yl]carbamate is CC(Cc1ccn(C=O)n1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(1-formylpyrazol-3-yl)propan-2-yl]carbamate?
The InChIKey is QVAFQPAAKSZPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-9(13-11(17)18-12(2,3)4)7-10-5-6-15(8-16)14-10/h5-6,8-9H,7H2,1-4H3,(H,13,17).
What are the key properties of tert-butyl N-[1-(1-formylpyrazol-3-yl)propan-2-yl]carbamate?
tert-butyl N-[1-(1-formylpyrazol-3-yl)propan-2-yl]carbamate has a molecular weight of 253.30 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1-formylpyrazol-3-yl)propan-2-yl]carbamate is sourced from PubChem (CID 91011732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).