cyclobutyl 3-amino-1H-pyrazole-5-carboxylate

C8H11N3O2 — CID 64526059

IUPACcyclobutyl 3-amino-1H-pyrazole-5-carboxylate
SMILESNc1cc(C(=O)OC2CCC2)[nH]n1
InChIInChI=1S/C8H11N3O2/c9-7-4-6(10-11-7)8(12)13-5-2-1-3-5/h4-5H,1-3H2,(H3,9,10,11)
InChIKeyBSQTZBGNCLCWRO-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.70
Rot. Bonds2

About cyclobutyl 3-amino-1H-pyrazole-5-carboxylate

cyclobutyl 3-amino-1H-pyrazole-5-carboxylate (PubChem CID 64526059) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is cyclobutyl 3-amino-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namecyclobutyl 3-amino-1H-pyrazole-5-carboxylate
PubChem CID64526059
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Namecyclobutyl 3-amino-1H-pyrazole-5-carboxylate
SMILESNc1cc(C(=O)OC2CCC2)[nH]n1
InChIInChI=1S/C8H11N3O2/c9-7-4-6(10-11-7)8(12)13-5-2-1-3-5/h4-5H,1-3H2,(H3,9,10,11)
InChIKeyBSQTZBGNCLCWRO-UHFFFAOYSA-N
XLogP0.70
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl 3-amino-1H-pyrazole-5-carboxylate?
The IUPAC name of cyclobutyl 3-amino-1H-pyrazole-5-carboxylate (CID 64526059) is cyclobutyl 3-amino-1H-pyrazole-5-carboxylate.
What is the SMILES notation for cyclobutyl 3-amino-1H-pyrazole-5-carboxylate?
The canonical SMILES for cyclobutyl 3-amino-1H-pyrazole-5-carboxylate is Nc1cc(C(=O)OC2CCC2)[nH]n1.
What is the InChIKey of cyclobutyl 3-amino-1H-pyrazole-5-carboxylate?
The InChIKey is BSQTZBGNCLCWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c9-7-4-6(10-11-7)8(12)13-5-2-1-3-5/h4-5H,1-3H2,(H3,9,10,11).
What are the key properties of cyclobutyl 3-amino-1H-pyrazole-5-carboxylate?
cyclobutyl 3-amino-1H-pyrazole-5-carboxylate has a molecular weight of 181.19 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 3-amino-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 64526059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).