tert-butyl N-[1-(2-oxobutyl)pyrazol-4-yl]carbamate

C12H19N3O3 — CID 165471703

IUPACtert-butyl N-[1-(2-oxobutyl)pyrazol-4-yl]carbamate
SMILESCCC(=O)Cn1cc(NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C12H19N3O3/c1-5-10(16)8-15-7-9(6-13-15)14-11(17)18-12(2,3)4/h6-7H,5,8H2,1-4H3,(H,14,17)
InChIKeyVWIAOSKCJMUNCR-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.21
Rot. Bonds4

About tert-butyl N-[1-(2-oxobutyl)pyrazol-4-yl]carbamate

tert-butyl N-[1-(2-oxobutyl)pyrazol-4-yl]carbamate (PubChem CID 165471703) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is tert-butyl N-[1-(2-oxobutyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-oxobutyl)pyrazol-4-yl]carbamate
PubChem CID165471703
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Nametert-butyl N-[1-(2-oxobutyl)pyrazol-4-yl]carbamate
SMILESCCC(=O)Cn1cc(NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C12H19N3O3/c1-5-10(16)8-15-7-9(6-13-15)14-11(17)18-12(2,3)4/h6-7H,5,8H2,1-4H3,(H,14,17)
InChIKeyVWIAOSKCJMUNCR-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-oxobutyl)pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-oxobutyl)pyrazol-4-yl]carbamate (CID 165471703) is tert-butyl N-[1-(2-oxobutyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-oxobutyl)pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-oxobutyl)pyrazol-4-yl]carbamate is CCC(=O)Cn1cc(NC(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl N-[1-(2-oxobutyl)pyrazol-4-yl]carbamate?
The InChIKey is VWIAOSKCJMUNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-5-10(16)8-15-7-9(6-13-15)14-11(17)18-12(2,3)4/h6-7H,5,8H2,1-4H3,(H,14,17).
What are the key properties of tert-butyl N-[1-(2-oxobutyl)pyrazol-4-yl]carbamate?
tert-butyl N-[1-(2-oxobutyl)pyrazol-4-yl]carbamate has a molecular weight of 253.30 g/mol, XLogP of 2.21, 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-(2-oxobutyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 165471703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).