(2R,5S)-5-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]oxolane-2-carboxylic acid

C12H17N3O4 — CID 102945620

IUPAC(2R,5S)-5-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]oxolane-2-carboxylic acid
SMILESCc1nn(C)cc1CNC(=O)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C12H17N3O4/c1-7-8(6-15(2)14-7)5-13-11(16)9-3-4-10(19-9)12(17)18/h6,9-10H,3-5H2,1-2H3,(H,13,16)(H,17,18)/t9-,10+/m0/s1
InChIKeyGRZIWYOUAPVBCN-VHSXEESVSA-N
MW267.29 g/mol
LogP-0.02
Rot. Bonds4

About (2R,5S)-5-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]oxolane-2-carboxylic acid

(2R,5S)-5-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]oxolane-2-carboxylic acid (PubChem CID 102945620) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is (2R,5S)-5-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]oxolane-2-carboxylic acid
PubChem CID102945620
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name(2R,5S)-5-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]oxolane-2-carboxylic acid
SMILESCc1nn(C)cc1CNC(=O)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C12H17N3O4/c1-7-8(6-15(2)14-7)5-13-11(16)9-3-4-10(19-9)12(17)18/h6,9-10H,3-5H2,1-2H3,(H,13,16)(H,17,18)/t9-,10+/m0/s1
InChIKeyGRZIWYOUAPVBCN-VHSXEESVSA-N
XLogP-0.02
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 102688886
(1R,2S,3S,4R)-3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124717628
N-[(1,3-dimethylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 112669514
(3S)-1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 103955881
2-(aminomethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]cyclopentane-1-carboxamide
CID 112669577
N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide;ethane
CID 142558548
(2R,5S)-5-[(1-methylpyrrol-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 106414767
N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methylpiperazine-2-carboxamide
CID 112669965
1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 115991294
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 115989984
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-phenylacetamide
CID 19288393
(2R,5S)-5-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 102945358

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]oxolane-2-carboxylic acid (CID 102945620) is (2R,5S)-5-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]oxolane-2-carboxylic acid is Cc1nn(C)cc1CNC(=O)[C@@H]1CC[C@H](C(=O)O)O1.
What is the InChIKey of (2R,5S)-5-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]oxolane-2-carboxylic acid?
The InChIKey is GRZIWYOUAPVBCN-VHSXEESVSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7-8(6-15(2)14-7)5-13-11(16)9-3-4-10(19-9)12(17)18/h6,9-10H,3-5H2,1-2H3,(H,13,16)(H,17,18)/t9-,10+/m0/s1.
What are the key properties of (2R,5S)-5-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]oxolane-2-carboxylic acid?
(2R,5S)-5-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]oxolane-2-carboxylic acid has a molecular weight of 267.29 g/mol, XLogP of -0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102945620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).