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

C11H17N3O3 — CID 165471701

IUPACtert-butyl N-[1-(2-oxopropyl)pyrazol-4-yl]carbamate
SMILESCC(=O)Cn1cc(NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C11H17N3O3/c1-8(15)6-14-7-9(5-12-14)13-10(16)17-11(2,3)4/h5,7H,6H2,1-4H3,(H,13,16)
InChIKeyDTFIXMNVAXIWSB-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.82
Rot. Bonds3

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

tert-butyl N-[1-(2-oxopropyl)pyrazol-4-yl]carbamate (PubChem CID 165471701) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is tert-butyl N-[1-(2-oxopropyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-oxopropyl)pyrazol-4-yl]carbamate
PubChem CID165471701
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Nametert-butyl N-[1-(2-oxopropyl)pyrazol-4-yl]carbamate
SMILESCC(=O)Cn1cc(NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C11H17N3O3/c1-8(15)6-14-7-9(5-12-14)13-10(16)17-11(2,3)4/h5,7H,6H2,1-4H3,(H,13,16)
InChIKeyDTFIXMNVAXIWSB-UHFFFAOYSA-N
XLogP1.82
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-oxopropyl)pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-oxopropyl)pyrazol-4-yl]carbamate (CID 165471701) is tert-butyl N-[1-(2-oxopropyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-oxopropyl)pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-oxopropyl)pyrazol-4-yl]carbamate is CC(=O)Cn1cc(NC(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl N-[1-(2-oxopropyl)pyrazol-4-yl]carbamate?
The InChIKey is DTFIXMNVAXIWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-8(15)6-14-7-9(5-12-14)13-10(16)17-11(2,3)4/h5,7H,6H2,1-4H3,(H,13,16).
What are the key properties of tert-butyl N-[1-(2-oxopropyl)pyrazol-4-yl]carbamate?
tert-butyl N-[1-(2-oxopropyl)pyrazol-4-yl]carbamate has a molecular weight of 239.27 g/mol, XLogP of 1.82, 3 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-oxopropyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 165471701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).