4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid

C12H18N4O3S — CID 115991309

IUPAC4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
SMILESCc1nn(C)cc1CNC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C12H18N4O3S/c1-8-9(6-15(2)14-8)5-13-12(19)16-3-4-20-7-10(16)11(17)18/h6,10H,3-5,7H2,1-2H3,(H,13,19)(H,17,18)
InChIKeyKXDWMKSEDWZHJY-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.44
Rot. Bonds3

About 4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid

4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 115991309) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID115991309
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
SMILESCc1nn(C)cc1CNC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C12H18N4O3S/c1-8-9(6-15(2)14-8)5-13-12(19)16-3-4-20-7-10(16)11(17)18/h6,10H,3-5,7H2,1-2H3,(H,13,19)(H,17,18)
InChIKeyKXDWMKSEDWZHJY-UHFFFAOYSA-N
XLogP0.44
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1,3-Dimethylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 115991357
(2R)-3-tert-butylsulfanyl-2-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]propanoic acid
CID 166292420
2-(1,5-dimethyl-1H-pyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
CID 4491934
(2S,4S)-2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
CID 1269589
(2R,4S)-2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
CID 1269590
(2S,4R)-2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
CID 1269591
(2R,4R)-2-(1,3-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
CID 1269592
2-(1,3-dimethyl-1H-pyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
CID 3978899
2-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
CID 25220524
2-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
CID 25220525
(2R,4S)-3-acetyl-2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
CID 30491433
(2R,4R)-3-acetyl-2-(1,5-dimethylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
CID 30491437

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid (CID 115991309) is 4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid is Cc1nn(C)cc1CNC(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is KXDWMKSEDWZHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-8-9(6-15(2)14-8)5-13-12(19)16-3-4-20-7-10(16)11(17)18/h6,10H,3-5,7H2,1-2H3,(H,13,19)(H,17,18).
What are the key properties of 4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid?
4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 298.37 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 115991309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).