3-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid

C17H22N4O3 — CID 122075415

IUPAC3-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCc1cc(NC(=O)N(C)CC(C)C(=O)O)n(Cc2ccccc2)n1
InChIInChI=1S/C17H22N4O3/c1-12(16(22)23)10-20(3)17(24)18-15-9-13(2)19-21(15)11-14-7-5-4-6-8-14/h4-9,12H,10-11H2,1-3H3,(H,18,24)(H,22,23)
InChIKeyPDBSMKMBUSJKAL-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.42
Rot. Bonds6

About 3-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid

3-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122075415) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122075415
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name3-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCc1cc(NC(=O)N(C)CC(C)C(=O)O)n(Cc2ccccc2)n1
InChIInChI=1S/C17H22N4O3/c1-12(16(22)23)10-20(3)17(24)18-15-9-13(2)19-21(15)11-14-7-5-4-6-8-14/h4-9,12H,10-11H2,1-3H3,(H,18,24)(H,22,23)
InChIKeyPDBSMKMBUSJKAL-UHFFFAOYSA-N
XLogP2.42
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-benzyl-5-methylpyrazol-3-yl)-2-hydroxy-2-phenylacetamide
CID 111432479
3-(2-benzyl-5-methylpyrazol-3-yl)-1-butyl-1-(2-hydroxyethyl)urea
CID 110891183
2-methyl-3-[methyl-[[5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]carbamoyl]amino]propanoic acid
CID 122075538
3-[[2-(4,6-dimethylpyrimidin-2-yl)pyrazol-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122091236
3-[[2-[(2-bromophenyl)methyl]pyrazol-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122090623
2-methyl-3-[methyl-[(1-methylpyrazol-3-yl)carbamoyl]amino]propanoic acid
CID 55007522
N-(2-benzyl-5-methylpyrazol-3-yl)-2-(4-bromophenyl)acetamide
CID 35521241
1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[5-methyl-2-(pyridin-2-ylmethyl)pyrazol-3-yl]urea
CID 111859411
1-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473587
(2R)-N-(2-benzyl-5-methylpyrazol-3-yl)-3-(4-chloropyrazol-1-yl)-2-methylpropanamide
CID 39854346
2-methyl-3-[methyl-[(3-methylphenyl)methylcarbamoyl]amino]propanoic acid
CID 55007666
N-(2-benzyl-5-methylpyrazol-3-yl)-2-(3-chlorophenoxy)propanamide
CID 45154155

Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 122075415) is 3-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid is Cc1cc(NC(=O)N(C)CC(C)C(=O)O)n(Cc2ccccc2)n1.
What is the InChIKey of 3-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is PDBSMKMBUSJKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-12(16(22)23)10-20(3)17(24)18-15-9-13(2)19-21(15)11-14-7-5-4-6-8-14/h4-9,12H,10-11H2,1-3H3,(H,18,24)(H,22,23).
What are the key properties of 3-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
3-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 330.39 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122075415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).