methyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]propanoate

C12H20N4O3 — CID 20964095

IUPACmethyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)NCc1c(C)nn(C)c1C
InChIInChI=1S/C12H20N4O3/c1-7-10(9(3)16(4)15-7)6-13-12(18)14-8(2)11(17)19-5/h8H,6H2,1-5H3,(H2,13,14,18)
InChIKeyHHENAYYDNVJVSS-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.40
Rot. Bonds4

About methyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]propanoate

methyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]propanoate (PubChem CID 20964095) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is methyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]propanoate
PubChem CID20964095
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Namemethyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)NCc1c(C)nn(C)c1C
InChIInChI=1S/C12H20N4O3/c1-7-10(9(3)16(4)15-7)6-13-12(18)14-8(2)11(17)19-5/h8H,6H2,1-5H3,(H2,13,14,18)
InChIKeyHHENAYYDNVJVSS-UHFFFAOYSA-N
XLogP0.40
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamate
CID 110731133
(2S)-2-amino-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide
CID 79236660
(2R)-4-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]butanoic acid
CID 107828292
ethyl 2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]propanoate
CID 61342578
1-propan-2-yl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 110747749
2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanamide
CID 79236503
2-sulfanyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 79237772
1-(N'-hydroxycarbamimidoyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopentane-1-carboxamide
CID 79234525
3-amino-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]oxolane-3-carboxamide
CID 79236838
1-amino-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 79242122
4-amino-3-methoxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 104783069
propan-2-yl 2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]acetate
CID 79237085

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]propanoate?
The IUPAC name of methyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]propanoate (CID 20964095) is methyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]propanoate.
What is the SMILES notation for methyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]propanoate?
The canonical SMILES for methyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]propanoate is COC(=O)C(C)NC(=O)NCc1c(C)nn(C)c1C.
What is the InChIKey of methyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]propanoate?
The InChIKey is HHENAYYDNVJVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-7-10(9(3)16(4)15-7)6-13-12(18)14-8(2)11(17)19-5/h8H,6H2,1-5H3,(H2,13,14,18).
What are the key properties of methyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]propanoate?
methyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]propanoate has a molecular weight of 268.32 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]propanoate is sourced from PubChem (CID 20964095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).