tert-butyl 3-amino-1H-pyrazole-5-carboxylate

C8H13N3O2 — CID 64525866

IUPACtert-butyl 3-amino-1H-pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(N)n[nH]1
InChIInChI=1S/C8H13N3O2/c1-8(2,3)13-7(12)5-4-6(9)11-10-5/h4H,1-3H3,(H3,9,10,11)
InChIKeyITFBGIMBWKOUMY-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.95
Rot. Bonds1

About tert-butyl 3-amino-1H-pyrazole-5-carboxylate

tert-butyl 3-amino-1H-pyrazole-5-carboxylate (PubChem CID 64525866) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is tert-butyl 3-amino-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-1H-pyrazole-5-carboxylate
PubChem CID64525866
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Nametert-butyl 3-amino-1H-pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(N)n[nH]1
InChIInChI=1S/C8H13N3O2/c1-8(2,3)13-7(12)5-4-6(9)11-10-5/h4H,1-3H3,(H3,9,10,11)
InChIKeyITFBGIMBWKOUMY-UHFFFAOYSA-N
XLogP0.95
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-1H-pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 3-amino-1H-pyrazole-5-carboxylate (CID 64525866) is tert-butyl 3-amino-1H-pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-1H-pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-amino-1H-pyrazole-5-carboxylate is CC(C)(C)OC(=O)c1cc(N)n[nH]1.
What is the InChIKey of tert-butyl 3-amino-1H-pyrazole-5-carboxylate?
The InChIKey is ITFBGIMBWKOUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-8(2,3)13-7(12)5-4-6(9)11-10-5/h4H,1-3H3,(H3,9,10,11).
What are the key properties of tert-butyl 3-amino-1H-pyrazole-5-carboxylate?
tert-butyl 3-amino-1H-pyrazole-5-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 64525866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).