[(2R)-1-amino-1-oxopropan-2-yl] 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate

C14H21N3O3 — CID 94398436

IUPAC[(2R)-1-amino-1-oxopropan-2-yl] 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate
SMILESC[C@@H](OC(=O)c1cc(C2CC2)n(C(C)(C)C)n1)C(N)=O
InChIInChI=1S/C14H21N3O3/c1-8(12(15)18)20-13(19)10-7-11(9-5-6-9)17(16-10)14(2,3)4/h7-9H,5-6H2,1-4H3,(H2,15,18)/t8-/m1/s1
InChIKeyICKHIVYKJWWCSJ-MRVPVSSYSA-N
MW279.34 g/mol
LogP1.55
Rot. Bonds4

About [(2R)-1-amino-1-oxopropan-2-yl] 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate

[(2R)-1-amino-1-oxopropan-2-yl] 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate (PubChem CID 94398436) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is [(2R)-1-amino-1-oxopropan-2-yl] 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-amino-1-oxopropan-2-yl] 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate
PubChem CID94398436
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name[(2R)-1-amino-1-oxopropan-2-yl] 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate
SMILESC[C@@H](OC(=O)c1cc(C2CC2)n(C(C)(C)C)n1)C(N)=O
InChIInChI=1S/C14H21N3O3/c1-8(12(15)18)20-13(19)10-7-11(9-5-6-9)17(16-10)14(2,3)4/h7-9H,5-6H2,1-4H3,(H2,15,18)/t8-/m1/s1
InChIKeyICKHIVYKJWWCSJ-MRVPVSSYSA-N
XLogP1.55
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate?
The IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate (CID 94398436) is [(2R)-1-amino-1-oxopropan-2-yl] 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate.
What is the SMILES notation for [(2R)-1-amino-1-oxopropan-2-yl] 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate?
The canonical SMILES for [(2R)-1-amino-1-oxopropan-2-yl] 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate is C[C@@H](OC(=O)c1cc(C2CC2)n(C(C)(C)C)n1)C(N)=O.
What is the InChIKey of [(2R)-1-amino-1-oxopropan-2-yl] 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate?
The InChIKey is ICKHIVYKJWWCSJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-8(12(15)18)20-13(19)10-7-11(9-5-6-9)17(16-10)14(2,3)4/h7-9H,5-6H2,1-4H3,(H2,15,18)/t8-/m1/s1.
What are the key properties of [(2R)-1-amino-1-oxopropan-2-yl] 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate?
[(2R)-1-amino-1-oxopropan-2-yl] 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-amino-1-oxopropan-2-yl] 1-tert-butyl-5-cyclopropylpyrazole-3-carboxylate is sourced from PubChem (CID 94398436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).