2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl-(2-methoxyethyl)amino]acetic acid

C13H22N4O4 — CID 115991082

IUPAC2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl-(2-methoxyethyl)amino]acetic acid
SMILESCCc1nn(C)cc1CNC(=O)N(CCOC)CC(=O)O
InChIInChI=1S/C13H22N4O4/c1-4-11-10(8-16(2)15-11)7-14-13(20)17(5-6-21-3)9-12(18)19/h8H,4-7,9H2,1-3H3,(H,14,20)(H,18,19)
InChIKeyXDVYXXJFVPPBBV-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.23
Rot. Bonds8

About 2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl-(2-methoxyethyl)amino]acetic acid

2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl-(2-methoxyethyl)amino]acetic acid (PubChem CID 115991082) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl-(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl-(2-methoxyethyl)amino]acetic acid
PubChem CID115991082
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl-(2-methoxyethyl)amino]acetic acid
SMILESCCc1nn(C)cc1CNC(=O)N(CCOC)CC(=O)O
InChIInChI=1S/C13H22N4O4/c1-4-11-10(8-16(2)15-11)7-14-13(20)17(5-6-21-3)9-12(18)19/h8H,4-7,9H2,1-3H3,(H,14,20)(H,18,19)
InChIKeyXDVYXXJFVPPBBV-UHFFFAOYSA-N
XLogP0.23
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,1-dimethylurea
CID 115887051
2-[2-methoxyethyl-[(3-methyl-4-pyridinyl)methylcarbamoyl]amino]acetic acid
CID 114701353
1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 115886828
5-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-5-oxopentanoic acid
CID 112668369
2-[2-methoxyethyl(1,3-thiazol-4-ylmethylcarbamoyl)amino]acetic acid
CID 79271168
2-[2-(dimethylcarbamoylamino)ethylcarbamoyl-(2-methoxyethyl)amino]acetic acid
CID 83113976
2-[(1-ethylpyrazol-4-yl)carbamoyl-(2-methoxyethyl)amino]acetic acid
CID 79272091
2-[[2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]acetyl]amino]acetic acid
CID 115991130
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 115991357
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-hydroxy-2-methylpropanamide
CID 103430361
2-(ethylamino)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methylpropanamide
CID 112669318
5-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl]thiophene-2-carboxylic acid
CID 115991451

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl-(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl-(2-methoxyethyl)amino]acetic acid (CID 115991082) is 2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl-(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl-(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl-(2-methoxyethyl)amino]acetic acid is CCc1nn(C)cc1CNC(=O)N(CCOC)CC(=O)O.
What is the InChIKey of 2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl-(2-methoxyethyl)amino]acetic acid?
The InChIKey is XDVYXXJFVPPBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-4-11-10(8-16(2)15-11)7-14-13(20)17(5-6-21-3)9-12(18)19/h8H,4-7,9H2,1-3H3,(H,14,20)(H,18,19).
What are the key properties of 2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl-(2-methoxyethyl)amino]acetic acid?
2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl-(2-methoxyethyl)amino]acetic acid has a molecular weight of 298.34 g/mol, XLogP of 0.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl-(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 115991082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).