3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C13H20BrN3O4 — CID 165495511

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1nn(CC(NC(=O)OC(C)(C)C)C(=O)O)c(C)c1Br
InChIInChI=1S/C13H20BrN3O4/c1-7-10(14)8(2)17(16-7)6-9(11(18)19)15-12(20)21-13(3,4)5/h9H,6H2,1-5H3,(H,15,20)(H,18,19)
InChIKeyNXENVMHVUKZKSA-UHFFFAOYSA-N
MW362.22 g/mol
LogP2.24
Rot. Bonds4

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 165495511) has the molecular formula C13H20BrN3O4 and a molecular weight of 362.22 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID165495511
Molecular FormulaC13H20BrN3O4
Molecular Weight362.22 g/mol
Exact Mass361.06
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1nn(CC(NC(=O)OC(C)(C)C)C(=O)O)c(C)c1Br
InChIInChI=1S/C13H20BrN3O4/c1-7-10(14)8(2)17(16-7)6-9(11(18)19)15-12(20)21-13(3,4)5/h9H,6H2,1-5H3,(H,15,20)(H,18,19)
InChIKeyNXENVMHVUKZKSA-UHFFFAOYSA-N
XLogP2.24
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid
CID 64581304
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propan-2-ylamino)propanoic acid
CID 55038757
3-(4,5-dimethylimidazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165495504
3-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880391
(2R)-3-(5-chloropyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 124679414
3-(3,4-dibromo-2,5,6-trifluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 142502136
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880723
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(propylamino)butanoic acid
CID 63039957
(2S)-3-(4-hydroxy-2-oxopyrrolidin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 168701474
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 165495511) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cc1nn(CC(NC(=O)OC(C)(C)C)C(=O)O)c(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is NXENVMHVUKZKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O4/c1-7-10(14)8(2)17(16-7)6-9(11(18)19)15-12(20)21-13(3,4)5/h9H,6H2,1-5H3,(H,15,20)(H,18,19).
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 362.22 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 165495511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).