3-[[2-[(2-bromophenyl)methyl]pyrazol-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid

C16H19BrN4O3 — CID 122090623

IUPAC3-[[2-[(2-bromophenyl)methyl]pyrazol-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Nc1ccnn1Cc1ccccc1Br)C(=O)O
InChIInChI=1S/C16H19BrN4O3/c1-11(15(22)23)9-20(2)16(24)19-14-7-8-18-21(14)10-12-5-3-4-6-13(12)17/h3-8,11H,9-10H2,1-2H3,(H,19,24)(H,22,23)
InChIKeyWQNGQQLXSAEZPT-UHFFFAOYSA-N
MW395.26 g/mol
LogP2.88
Rot. Bonds6

About 3-[[2-[(2-bromophenyl)methyl]pyrazol-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid

3-[[2-[(2-bromophenyl)methyl]pyrazol-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122090623) has the molecular formula C16H19BrN4O3 and a molecular weight of 395.26 g/mol. Its IUPAC name is 3-[[2-[(2-bromophenyl)methyl]pyrazol-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[(2-bromophenyl)methyl]pyrazol-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122090623
Molecular FormulaC16H19BrN4O3
Molecular Weight395.26 g/mol
Exact Mass394.06
IUPAC Name3-[[2-[(2-bromophenyl)methyl]pyrazol-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Nc1ccnn1Cc1ccccc1Br)C(=O)O
InChIInChI=1S/C16H19BrN4O3/c1-11(15(22)23)9-20(2)16(24)19-14-7-8-18-21(14)10-12-5-3-4-6-13(12)17/h3-8,11H,9-10H2,1-2H3,(H,19,24)(H,22,23)
InChIKeyWQNGQQLXSAEZPT-UHFFFAOYSA-N
XLogP2.88
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-tert-butylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122090426
N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-2-(4-fluorophenoxy)propanamide
CID 18102461
3-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122075415
N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-4-chlorobenzamide
CID 55452348
N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 18102424
2-methyl-3-[methyl(pyrimidin-2-ylcarbamoyl)amino]propanoic acid
CID 55007752
3-[[2-(4,6-dimethylpyrimidin-2-yl)pyrazol-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122091236
N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3,5-dichlorobenzamide
CID 18206219
N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
CID 18102449
N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide
CID 55452323
3-[1-[(2-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
CID 65296472
3-[(4-bromo-2-pyridinyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122091610

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-bromophenyl)methyl]pyrazol-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-[(2-bromophenyl)methyl]pyrazol-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122090623) is 3-[[2-[(2-bromophenyl)methyl]pyrazol-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-[(2-bromophenyl)methyl]pyrazol-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-[(2-bromophenyl)methyl]pyrazol-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)Nc1ccnn1Cc1ccccc1Br)C(=O)O.
What is the InChIKey of 3-[[2-[(2-bromophenyl)methyl]pyrazol-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is WQNGQQLXSAEZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O3/c1-11(15(22)23)9-20(2)16(24)19-14-7-8-18-21(14)10-12-5-3-4-6-13(12)17/h3-8,11H,9-10H2,1-2H3,(H,19,24)(H,22,23).
What are the key properties of 3-[[2-[(2-bromophenyl)methyl]pyrazol-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[2-[(2-bromophenyl)methyl]pyrazol-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 395.26 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-bromophenyl)methyl]pyrazol-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122090623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).