methyl 1-cyclobutyl-4-hydroxypyrazole-3-carboxylate

C9H12N2O3 — CID 170591749

IUPACmethyl 1-cyclobutyl-4-hydroxypyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C2CCC2)cc1O
InChIInChI=1S/C9H12N2O3/c1-14-9(13)8-7(12)5-11(10-8)6-3-2-4-6/h5-6,12H,2-4H2,1H3
InChIKeyJEKYUCABSGCOLE-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.10
Rot. Bonds2

About methyl 1-cyclobutyl-4-hydroxypyrazole-3-carboxylate

methyl 1-cyclobutyl-4-hydroxypyrazole-3-carboxylate (PubChem CID 170591749) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is methyl 1-cyclobutyl-4-hydroxypyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-cyclobutyl-4-hydroxypyrazole-3-carboxylate
PubChem CID170591749
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Namemethyl 1-cyclobutyl-4-hydroxypyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C2CCC2)cc1O
InChIInChI=1S/C9H12N2O3/c1-14-9(13)8-7(12)5-11(10-8)6-3-2-4-6/h5-6,12H,2-4H2,1H3
InChIKeyJEKYUCABSGCOLE-UHFFFAOYSA-N
XLogP1.10
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-cyclobutyl-4-hydroxypyrazole-3-carboxylate?
The IUPAC name of methyl 1-cyclobutyl-4-hydroxypyrazole-3-carboxylate (CID 170591749) is methyl 1-cyclobutyl-4-hydroxypyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-cyclobutyl-4-hydroxypyrazole-3-carboxylate?
The canonical SMILES for methyl 1-cyclobutyl-4-hydroxypyrazole-3-carboxylate is COC(=O)c1nn(C2CCC2)cc1O.
What is the InChIKey of methyl 1-cyclobutyl-4-hydroxypyrazole-3-carboxylate?
The InChIKey is JEKYUCABSGCOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-14-9(13)8-7(12)5-11(10-8)6-3-2-4-6/h5-6,12H,2-4H2,1H3.
What are the key properties of methyl 1-cyclobutyl-4-hydroxypyrazole-3-carboxylate?
methyl 1-cyclobutyl-4-hydroxypyrazole-3-carboxylate has a molecular weight of 196.21 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-cyclobutyl-4-hydroxypyrazole-3-carboxylate is sourced from PubChem (CID 170591749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).