methyl 5-amino-1-methyl-4-(oxan-2-yl)pyrazole-3-carboxylate

C11H17N3O3 — CID 165485565

IUPACmethyl 5-amino-1-methyl-4-(oxan-2-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(N)c1C1CCCCO1
InChIInChI=1S/C11H17N3O3/c1-14-10(12)8(7-5-3-4-6-17-7)9(13-14)11(15)16-2/h7H,3-6,12H2,1-2H3
InChIKeyTZQOKMBMUGZBBB-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.03
Rot. Bonds2

About methyl 5-amino-1-methyl-4-(oxan-2-yl)pyrazole-3-carboxylate

methyl 5-amino-1-methyl-4-(oxan-2-yl)pyrazole-3-carboxylate (PubChem CID 165485565) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl 5-amino-1-methyl-4-(oxan-2-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-methyl-4-(oxan-2-yl)pyrazole-3-carboxylate
PubChem CID165485565
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Namemethyl 5-amino-1-methyl-4-(oxan-2-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(N)c1C1CCCCO1
InChIInChI=1S/C11H17N3O3/c1-14-10(12)8(7-5-3-4-6-17-7)9(13-14)11(15)16-2/h7H,3-6,12H2,1-2H3
InChIKeyTZQOKMBMUGZBBB-UHFFFAOYSA-N
XLogP1.03
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-methyl-4-(oxan-2-yl)pyrazole-3-carboxylate?
The IUPAC name of methyl 5-amino-1-methyl-4-(oxan-2-yl)pyrazole-3-carboxylate (CID 165485565) is methyl 5-amino-1-methyl-4-(oxan-2-yl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-amino-1-methyl-4-(oxan-2-yl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-amino-1-methyl-4-(oxan-2-yl)pyrazole-3-carboxylate is COC(=O)c1nn(C)c(N)c1C1CCCCO1.
What is the InChIKey of methyl 5-amino-1-methyl-4-(oxan-2-yl)pyrazole-3-carboxylate?
The InChIKey is TZQOKMBMUGZBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-14-10(12)8(7-5-3-4-6-17-7)9(13-14)11(15)16-2/h7H,3-6,12H2,1-2H3.
What are the key properties of methyl 5-amino-1-methyl-4-(oxan-2-yl)pyrazole-3-carboxylate?
methyl 5-amino-1-methyl-4-(oxan-2-yl)pyrazole-3-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-methyl-4-(oxan-2-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 165485565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).