2-methyl-3-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid

C8H12N4O3 — CID 62671333

IUPAC2-methyl-3-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid
SMILESCC(CNC(=O)Nc1cn[nH]c1)C(=O)O
InChIInChI=1S/C8H12N4O3/c1-5(7(13)14)2-9-8(15)12-6-3-10-11-4-6/h3-5H,2H2,1H3,(H,10,11)(H,13,14)(H2,9,12,15)
InChIKeyXIIOSAYYZVJRAE-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.25
Rot. Bonds4

About 2-methyl-3-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid

2-methyl-3-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid (PubChem CID 62671333) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-methyl-3-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid
PubChem CID62671333
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name2-methyl-3-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid
SMILESCC(CNC(=O)Nc1cn[nH]c1)C(=O)O
InChIInChI=1S/C8H12N4O3/c1-5(7(13)14)2-9-8(15)12-6-3-10-11-4-6/h3-5H,2H2,1H3,(H,10,11)(H,13,14)(H2,9,12,15)
InChIKeyXIIOSAYYZVJRAE-UHFFFAOYSA-N
XLogP0.25
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,2-difluoroethyl)-3-(1H-pyrazol-4-yl)urea
CID 130991878
2-phenyl-3-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid
CID 62877454
4-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)pentanoic acid
CID 61209823
(2S)-3-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)pentanoic acid
CID 61209878
1-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(1H-pyrazol-4-yl)urea
CID 94174229
2-(1H-pyrazol-4-ylcarbamoylamino)acetamide
CID 130682682
1-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)urea
CID 95130185
2-methyl-3-[(4-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 62669376
1H-pyrazol-4-ylcarbamic acid
CID 66846919
1H-pyrazol-4-ylcarbamic acid
CID 66846920
6-(1H-pyrazol-4-ylcarbamoylamino)hexanoic acid
CID 61209750
(2R)-2-(1H-pyrazol-4-ylcarbamoylamino)hexanedioic acid
CID 114007193

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid?
The IUPAC name of 2-methyl-3-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid (CID 62671333) is 2-methyl-3-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid is CC(CNC(=O)Nc1cn[nH]c1)C(=O)O.
What is the InChIKey of 2-methyl-3-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid?
The InChIKey is XIIOSAYYZVJRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-5(7(13)14)2-9-8(15)12-6-3-10-11-4-6/h3-5H,2H2,1H3,(H,10,11)(H,13,14)(H2,9,12,15).
What are the key properties of 2-methyl-3-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid?
2-methyl-3-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid has a molecular weight of 212.21 g/mol, XLogP of 0.25, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 62671333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).