methyl 5-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate

C11H18N4O3 — CID 102808206

IUPACmethyl 5-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(N2CCCC2CO)nn(C)c1N
InChIInChI=1S/C11H18N4O3/c1-14-9(12)8(11(17)18-2)10(13-14)15-5-3-4-7(15)6-16/h7,16H,3-6,12H2,1-2H3
InChIKeyNWKUVQSWKANQAR-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.25
Rot. Bonds3

About methyl 5-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate

methyl 5-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate (PubChem CID 102808206) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 5-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate
PubChem CID102808206
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Namemethyl 5-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(N2CCCC2CO)nn(C)c1N
InChIInChI=1S/C11H18N4O3/c1-14-9(12)8(11(17)18-2)10(13-14)15-5-3-4-7(15)6-16/h7,16H,3-6,12H2,1-2H3
InChIKeyNWKUVQSWKANQAR-UHFFFAOYSA-N
XLogP-0.25
TPSA93.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate (CID 102808206) is methyl 5-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate is COC(=O)c1c(N2CCCC2CO)nn(C)c1N.
What is the InChIKey of methyl 5-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate?
The InChIKey is NWKUVQSWKANQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-14-9(12)8(11(17)18-2)10(13-14)15-5-3-4-7(15)6-16/h7,16H,3-6,12H2,1-2H3.
What are the key properties of methyl 5-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate?
methyl 5-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate has a molecular weight of 254.29 g/mol, XLogP of -0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 102808206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).