3-[(5-methoxy-1-methylpyrazol-3-yl)methylcarbamoylamino]-2-methylpropanoic acid

C11H18N4O4 — CID 114256151

IUPAC3-[(5-methoxy-1-methylpyrazol-3-yl)methylcarbamoylamino]-2-methylpropanoic acid
SMILESCOc1cc(CNC(=O)NCC(C)C(=O)O)nn1C
InChIInChI=1S/C11H18N4O4/c1-7(10(16)17)5-12-11(18)13-6-8-4-9(19-3)15(2)14-8/h4,7H,5-6H2,1-3H3,(H,16,17)(H2,12,13,18)
InChIKeyZWDCITHSKWXDIG-UHFFFAOYSA-N
MW270.29 g/mol
LogP-0.05
Rot. Bonds6

About 3-[(5-methoxy-1-methylpyrazol-3-yl)methylcarbamoylamino]-2-methylpropanoic acid

3-[(5-methoxy-1-methylpyrazol-3-yl)methylcarbamoylamino]-2-methylpropanoic acid (PubChem CID 114256151) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 3-[(5-methoxy-1-methylpyrazol-3-yl)methylcarbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-methoxy-1-methylpyrazol-3-yl)methylcarbamoylamino]-2-methylpropanoic acid
PubChem CID114256151
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name3-[(5-methoxy-1-methylpyrazol-3-yl)methylcarbamoylamino]-2-methylpropanoic acid
SMILESCOc1cc(CNC(=O)NCC(C)C(=O)O)nn1C
InChIInChI=1S/C11H18N4O4/c1-7(10(16)17)5-12-11(18)13-6-8-4-9(19-3)15(2)14-8/h4,7H,5-6H2,1-3H3,(H,16,17)(H2,12,13,18)
InChIKeyZWDCITHSKWXDIG-UHFFFAOYSA-N
XLogP-0.05
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-3-methylbutanamide
CID 114255881
2,2,2-trifluoro-N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]acetamide
CID 130497701
2-[(5-methoxy-1-methylpyrazol-3-yl)methylamino]-N-propan-2-ylacetamide
CID 114255764
(2S)-2-amino-N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-3,3-dimethylbutanamide
CID 114255886
2-[(5-methoxy-1-methylpyrazol-3-yl)methylcarbamoyl-methylamino]acetic acid
CID 114256149
4-fluoro-N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]benzamide
CID 114255745
3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpropanoic acid
CID 112671638
3-[(2-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid
CID 62669746
N-(2-methoxyethyl)-2-[(5-methoxy-1-methylpyrazol-3-yl)methylamino]acetamide
CID 114255770
N-carbamoyl-2-[(5-methoxy-1-methylpyrazol-3-yl)methylamino]acetamide
CID 114255775
N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-3-methylpyrrolidine-2-carboxamide
CID 114255877
(3R)-N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]piperidine-3-carboxamide
CID 114255871

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxy-1-methylpyrazol-3-yl)methylcarbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-methoxy-1-methylpyrazol-3-yl)methylcarbamoylamino]-2-methylpropanoic acid (CID 114256151) is 3-[(5-methoxy-1-methylpyrazol-3-yl)methylcarbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-methoxy-1-methylpyrazol-3-yl)methylcarbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-methoxy-1-methylpyrazol-3-yl)methylcarbamoylamino]-2-methylpropanoic acid is COc1cc(CNC(=O)NCC(C)C(=O)O)nn1C.
What is the InChIKey of 3-[(5-methoxy-1-methylpyrazol-3-yl)methylcarbamoylamino]-2-methylpropanoic acid?
The InChIKey is ZWDCITHSKWXDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-7(10(16)17)5-12-11(18)13-6-8-4-9(19-3)15(2)14-8/h4,7H,5-6H2,1-3H3,(H,16,17)(H2,12,13,18).
What are the key properties of 3-[(5-methoxy-1-methylpyrazol-3-yl)methylcarbamoylamino]-2-methylpropanoic acid?
3-[(5-methoxy-1-methylpyrazol-3-yl)methylcarbamoylamino]-2-methylpropanoic acid has a molecular weight of 270.29 g/mol, XLogP of -0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxy-1-methylpyrazol-3-yl)methylcarbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 114256151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).