methyl 3-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)-methylamino]-2-methylpropanoate

C13H22N4O3 — CID 66123492

IUPACmethyl 3-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)-methylamino]-2-methylpropanoate
SMILESCCn1nc(C)c(N)c1C(=O)N(C)CC(C)C(=O)OC
InChIInChI=1S/C13H22N4O3/c1-6-17-11(10(14)9(3)15-17)12(18)16(4)7-8(2)13(19)20-5/h8H,6-7,14H2,1-5H3
InChIKeyHWODKXROTINBCZ-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.67
Rot. Bonds5

About methyl 3-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)-methylamino]-2-methylpropanoate

methyl 3-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)-methylamino]-2-methylpropanoate (PubChem CID 66123492) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 3-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)-methylamino]-2-methylpropanoate
PubChem CID66123492
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Namemethyl 3-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)-methylamino]-2-methylpropanoate
SMILESCCn1nc(C)c(N)c1C(=O)N(C)CC(C)C(=O)OC
InChIInChI=1S/C13H22N4O3/c1-6-17-11(10(14)9(3)15-17)12(18)16(4)7-8(2)13(19)20-5/h8H,6-7,14H2,1-5H3
InChIKeyHWODKXROTINBCZ-UHFFFAOYSA-N
XLogP0.67
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)-methylamino]-2-methylpropanoate (CID 66123492) is methyl 3-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)-methylamino]-2-methylpropanoate is CCn1nc(C)c(N)c1C(=O)N(C)CC(C)C(=O)OC.
What is the InChIKey of methyl 3-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)-methylamino]-2-methylpropanoate?
The InChIKey is HWODKXROTINBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-6-17-11(10(14)9(3)15-17)12(18)16(4)7-8(2)13(19)20-5/h8H,6-7,14H2,1-5H3.
What are the key properties of methyl 3-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)-methylamino]-2-methylpropanoate?
methyl 3-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)-methylamino]-2-methylpropanoate has a molecular weight of 282.34 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)-methylamino]-2-methylpropanoate is sourced from PubChem (CID 66123492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).