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

C11H16N4O3S — CID 82905520

IUPAC4-[(1-methylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
SMILESCn1cc(CNC(=O)N2CCSCC2C(=O)O)cn1
InChIInChI=1S/C11H16N4O3S/c1-14-6-8(5-13-14)4-12-11(18)15-2-3-19-7-9(15)10(16)17/h5-6,9H,2-4,7H2,1H3,(H,12,18)(H,16,17)
InChIKeyKDSSCQLVNRQBPI-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.13
Rot. Bonds3

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

4-[(1-methylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82905520) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-[(1-methylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(1-methylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID82905520
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC Name4-[(1-methylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
SMILESCn1cc(CNC(=O)N2CCSCC2C(=O)O)cn1
InChIInChI=1S/C11H16N4O3S/c1-14-6-8(5-13-14)4-12-11(18)15-2-3-19-7-9(15)10(16)17/h5-6,9H,2-4,7H2,1H3,(H,12,18)(H,16,17)
InChIKeyKDSSCQLVNRQBPI-UHFFFAOYSA-N
XLogP0.13
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82905950
4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 115991309
4-(pyridin-3-ylmethylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 82903979
4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]thiomorpholine-3-carboxylic acid
CID 82905115
4-[(4-methoxyphenyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82901955
3-[(1-methylpyrazol-4-yl)methylcarbamoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63781691
4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82904716
N-[(1-methylpyrazol-4-yl)methyl]azepane-1-carboxamide
CID 115590808
4-(2-propan-2-yloxyethylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 104763755
4-(2,2,2-trifluoroethylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 82904463
N-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-ylthiomorpholine-4-carboxamide
CID 71990477
2-[1-[(1-methylpyrazol-4-yl)methylcarbamoyl]azetidin-3-yl]acetic acid
CID 64617071

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(1-methylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid (CID 82905520) is 4-[(1-methylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(1-methylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(1-methylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid is Cn1cc(CNC(=O)N2CCSCC2C(=O)O)cn1.
What is the InChIKey of 4-[(1-methylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is KDSSCQLVNRQBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3S/c1-14-6-8(5-13-14)4-12-11(18)15-2-3-19-7-9(15)10(16)17/h5-6,9H,2-4,7H2,1H3,(H,12,18)(H,16,17).
What are the key properties of 4-[(1-methylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid?
4-[(1-methylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82905520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).