3-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid

C10H16N4O3 — CID 54982274

IUPAC3-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid
SMILESCC(C)C(NC(=O)NCc1cn[nH]c1)C(=O)O
InChIInChI=1S/C10H16N4O3/c1-6(2)8(9(15)16)14-10(17)11-3-7-4-12-13-5-7/h4-6,8H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,11,14,17)
InChIKeyCQMALJMCVUNJDN-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.32
Rot. Bonds5

About 3-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid

3-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid (PubChem CID 54982274) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid
PubChem CID54982274
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name3-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid
SMILESCC(C)C(NC(=O)NCc1cn[nH]c1)C(=O)O
InChIInChI=1S/C10H16N4O3/c1-6(2)8(9(15)16)14-10(17)11-3-7-4-12-13-5-7/h4-6,8H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,11,14,17)
InChIKeyCQMALJMCVUNJDN-UHFFFAOYSA-N
XLogP0.32
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-6-(1H-pyrazol-4-ylmethylcarbamoylamino)heptanoic acid
CID 65287655
2-methyl-N-(1H-pyrazol-4-ylmethyl)propanamide
CID 60735981
(2R)-3-methyl-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]butanoic acid
CID 79010063
3-methyl-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]butanoic acid
CID 55139744
(2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 103995681
2-methyl-N-(1H-pyrazol-4-ylmethyl)butanamide
CID 60735814
2-methylpropyl N-(1H-pyrazol-4-ylmethyl)carbamate
CID 61004410
(2S)-3-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)pentanoic acid
CID 61209878
(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 947246
2-(1H-pyrazol-4-ylmethylsulfamoyl)propanoic acid
CID 61458135
(2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 30070773
2,2-difluoro-N-(1H-pyrazol-4-ylmethyl)acetamide
CID 103514032

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid (CID 54982274) is 3-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid is CC(C)C(NC(=O)NCc1cn[nH]c1)C(=O)O.
What is the InChIKey of 3-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is CQMALJMCVUNJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-6(2)8(9(15)16)14-10(17)11-3-7-4-12-13-5-7/h4-6,8H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,11,14,17).
What are the key properties of 3-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid?
3-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.32, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 54982274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).