2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid

C12H20N4O5 — CID 115289236

IUPAC2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCOCCOCCNC(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C12H20N4O5/c1-16-8-9(7-14-16)10(11(17)18)15-12(19)13-3-4-21-6-5-20-2/h7-8,10H,3-6H2,1-2H3,(H,17,18)(H2,13,15,19)
InChIKeyOBOXZALUYOPXCX-UHFFFAOYSA-N
MW300.32 g/mol
LogP-0.49
Rot. Bonds9

About 2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid

2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 115289236) has the molecular formula C12H20N4O5 and a molecular weight of 300.32 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID115289236
Molecular FormulaC12H20N4O5
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCOCCOCCNC(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C12H20N4O5/c1-16-8-9(7-14-16)10(11(17)18)15-12(19)13-3-4-21-6-5-20-2/h7-8,10H,3-6H2,1-2H3,(H,17,18)(H2,13,15,19)
InChIKeyOBOXZALUYOPXCX-UHFFFAOYSA-N
XLogP-0.49
TPSA114.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]acetic acid
CID 115289250
2-[(1-methoxy-3-methylbutan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289346
2-[3-(dimethylamino)propylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289069
2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289196
2-(2,2-dimethylbutylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 103463151
2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279679
2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288293
2-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]acetic acid
CID 82873758
2-(1-methylpyrazol-4-yl)-2-(1,2-oxazol-3-ylmethylcarbamoylamino)acetic acid
CID 115289382
2-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289216
2-[(2-methoxy-2-methylpropanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 103019116
2-(1-methylpyrazol-4-yl)-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid
CID 107297367

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 115289236) is 2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid is COCCOCCNC(=O)NC(C(=O)O)c1cnn(C)c1.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is OBOXZALUYOPXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O5/c1-16-8-9(7-14-16)10(11(17)18)15-12(19)13-3-4-21-6-5-20-2/h7-8,10H,3-6H2,1-2H3,(H,17,18)(H2,13,15,19).
What are the key properties of 2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 300.32 g/mol, XLogP of -0.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 115289236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).