4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]oxolane-3-carboxylic acid

C13H20N4O4 — CID 79233468

IUPAC4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]oxolane-3-carboxylic acid
SMILESCc1nn(C)c(C)c1CNC(=O)NC1COCC1C(=O)O
InChIInChI=1S/C13H20N4O4/c1-7-9(8(2)17(3)16-7)4-14-13(20)15-11-6-21-5-10(11)12(18)19/h10-11H,4-6H2,1-3H3,(H,18,19)(H2,14,15,20)
InChIKeyLPKYBCRVSKGGAJ-UHFFFAOYSA-N
MW296.33 g/mol
LogP-0.06
Rot. Bonds4

About 4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]oxolane-3-carboxylic acid

4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]oxolane-3-carboxylic acid (PubChem CID 79233468) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]oxolane-3-carboxylic acid
PubChem CID79233468
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]oxolane-3-carboxylic acid
SMILESCc1nn(C)c(C)c1CNC(=O)NC1COCC1C(=O)O
InChIInChI=1S/C13H20N4O4/c1-7-9(8(2)17(3)16-7)4-14-13(20)15-11-6-21-5-10(11)12(18)19/h10-11H,4-6H2,1-3H3,(H,18,19)(H2,14,15,20)
InChIKeyLPKYBCRVSKGGAJ-UHFFFAOYSA-N
XLogP-0.06
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]oxolane-3-carboxylic acid
CID 66222682
4-(methylamino)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]oxolane-3-carboxamide
CID 79236647
4-[(2-methylpyrazol-3-yl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 66238579
4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 66238975
3-amino-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]oxolane-3-carboxamide
CID 79236838
4-[(3-methyl-4-pyridinyl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 114701381
4-(2H-tetrazol-5-ylmethylcarbamoylamino)oxolane-3-carboxylic acid
CID 66241559
4-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 114114326
4-[(4-bromophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 66240540
(1S,2R,3S,4R)-3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 51428115
4-[(2-methoxy-2-oxoethyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66238536
1-[[(2R)-oxolan-2-yl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 92750570

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]oxolane-3-carboxylic acid (CID 79233468) is 4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]oxolane-3-carboxylic acid is Cc1nn(C)c(C)c1CNC(=O)NC1COCC1C(=O)O.
What is the InChIKey of 4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]oxolane-3-carboxylic acid?
The InChIKey is LPKYBCRVSKGGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-7-9(8(2)17(3)16-7)4-14-13(20)15-11-6-21-5-10(11)12(18)19/h10-11H,4-6H2,1-3H3,(H,18,19)(H2,14,15,20).
What are the key properties of 4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]oxolane-3-carboxylic acid?
4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]oxolane-3-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of -0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 79233468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).