4-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]thiomorpholine-3-carboxylic acid

C12H18N4O3S — CID 82905950

IUPAC4-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]thiomorpholine-3-carboxylic acid
SMILESCn1cc(CCNC(=O)N2CCSCC2C(=O)O)cn1
InChIInChI=1S/C12H18N4O3S/c1-15-7-9(6-14-15)2-3-13-12(19)16-4-5-20-8-10(16)11(17)18/h6-7,10H,2-5,8H2,1H3,(H,13,19)(H,17,18)
InChIKeyYQDOUIYEXVAEHQ-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.17
Rot. Bonds4

About 4-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]thiomorpholine-3-carboxylic acid

4-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82905950) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 4-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID82905950
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name4-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]thiomorpholine-3-carboxylic acid
SMILESCn1cc(CCNC(=O)N2CCSCC2C(=O)O)cn1
InChIInChI=1S/C12H18N4O3S/c1-15-7-9(6-14-15)2-3-13-12(19)16-4-5-20-8-10(16)11(17)18/h6-7,10H,2-5,8H2,1H3,(H,13,19)(H,17,18)
InChIKeyYQDOUIYEXVAEHQ-UHFFFAOYSA-N
XLogP0.17
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1-methylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82905520
4-hydroxy-1-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 80688778
4-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]thiomorpholine-3-carboxylic acid
CID 82905115
4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 115991309
4-(2-propan-2-yloxyethylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 104763755
4-(pyridin-3-ylmethylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 82903979
(4R)-3-(2-pyridin-3-ylethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61203852
4-[(4-methoxyphenyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82901955
N-[2-(1-methylpyrazol-4-yl)ethyl]-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxamide
CID 136521769
(4R)-4-ethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 94121250
(2S)-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 94120791
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-propylurea
CID 47239068

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]thiomorpholine-3-carboxylic acid (CID 82905950) is 4-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]thiomorpholine-3-carboxylic acid is Cn1cc(CCNC(=O)N2CCSCC2C(=O)O)cn1.
What is the InChIKey of 4-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is YQDOUIYEXVAEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-15-7-9(6-14-15)2-3-13-12(19)16-4-5-20-8-10(16)11(17)18/h6-7,10H,2-5,8H2,1H3,(H,13,19)(H,17,18).
What are the key properties of 4-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]thiomorpholine-3-carboxylic acid?
4-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 298.37 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82905950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).