3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpropanoic acid

C11H18N4O3 — CID 112671638

IUPAC3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpropanoic acid
SMILESCc1nn(C)cc1CNC(=O)NCC(C)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-7(10(16)17)4-12-11(18)13-5-9-6-15(3)14-8(9)2/h6-7H,4-5H2,1-3H3,(H,16,17)(H2,12,13,18)
InChIKeyQVTRIWPLOHDNRH-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.25
Rot. Bonds5

About 3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpropanoic acid

3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpropanoic acid (PubChem CID 112671638) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpropanoic acid
PubChem CID112671638
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpropanoic acid
SMILESCc1nn(C)cc1CNC(=O)NCC(C)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-7(10(16)17)4-12-11(18)13-5-9-6-15(3)14-8(9)2/h6-7H,4-5H2,1-3H3,(H,16,17)(H2,12,13,18)
InChIKeyQVTRIWPLOHDNRH-UHFFFAOYSA-N
XLogP0.25
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]methyl]pentanoic acid
CID 115991254
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylpentanoic acid
CID 115991283
(2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103955900
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 112671622
1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 115991294
N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide;ethane
CID 142558548
5-[[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]methyl]furan-2-carboxylic acid
CID 115991264
2-methyl-3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]propanoic acid
CID 114957107
(2S)-3-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 114007698
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-phenylacetamide
CID 19288393
2-(4-chloro-3-methylpyrazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]propanamide
CID 19533950
2-methyl-3-[(3-methyl-4-pyridinyl)methylcarbamoylamino]propanoic acid
CID 114701374

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpropanoic acid (CID 112671638) is 3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpropanoic acid is Cc1nn(C)cc1CNC(=O)NCC(C)C(=O)O.
What is the InChIKey of 3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpropanoic acid?
The InChIKey is QVTRIWPLOHDNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-7(10(16)17)4-12-11(18)13-5-9-6-15(3)14-8(9)2/h6-7H,4-5H2,1-3H3,(H,16,17)(H2,12,13,18).
What are the key properties of 3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpropanoic acid?
3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpropanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 112671638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).