tert-butyl 4-aminopyrazole-1-carboxylate

C8H13N3O2 — CID 59587648

IUPACtert-butyl 4-aminopyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(N)cn1
InChIInChI=1S/C8H13N3O2/c1-8(2,3)13-7(12)11-5-6(9)4-10-11/h4-5H,9H2,1-3H3
InChIKeyFIBAJOZIOKKYHC-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.25
Rot. Bonds

About tert-butyl 4-aminopyrazole-1-carboxylate

tert-butyl 4-aminopyrazole-1-carboxylate (PubChem CID 59587648) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is tert-butyl 4-aminopyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-aminopyrazole-1-carboxylate
PubChem CID59587648
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Nametert-butyl 4-aminopyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(N)cn1
InChIInChI=1S/C8H13N3O2/c1-8(2,3)13-7(12)11-5-6(9)4-10-11/h4-5H,9H2,1-3H3
InChIKeyFIBAJOZIOKKYHC-UHFFFAOYSA-N
XLogP1.25
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-aminopyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-aminopyrazole-1-carboxylate (CID 59587648) is tert-butyl 4-aminopyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-aminopyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-aminopyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(N)cn1.
What is the InChIKey of tert-butyl 4-aminopyrazole-1-carboxylate?
The InChIKey is FIBAJOZIOKKYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-8(2,3)13-7(12)11-5-6(9)4-10-11/h4-5H,9H2,1-3H3.
What are the key properties of tert-butyl 4-aminopyrazole-1-carboxylate?
tert-butyl 4-aminopyrazole-1-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 1.25, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-aminopyrazole-1-carboxylate is sourced from PubChem (CID 59587648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).