2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid

C13H19N3O3S — CID 119210178

IUPAC2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCC(C)n1ccc(C(=O)N2CCSCC2CC(=O)O)n1
InChIInChI=1S/C13H19N3O3S/c1-9(2)16-4-3-11(14-16)13(19)15-5-6-20-8-10(15)7-12(17)18/h3-4,9-10H,5-8H2,1-2H3,(H,17,18)
InChIKeyJJKPFFRSNZYOKB-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.50
Rot. Bonds4

About 2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid

2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid (PubChem CID 119210178) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid
PubChem CID119210178
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCC(C)n1ccc(C(=O)N2CCSCC2CC(=O)O)n1
InChIInChI=1S/C13H19N3O3S/c1-9(2)16-4-3-11(14-16)13(19)15-5-6-20-8-10(15)7-12(17)18/h3-4,9-10H,5-8H2,1-2H3,(H,17,18)
InChIKeyJJKPFFRSNZYOKB-UHFFFAOYSA-N
XLogP1.50
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-Methylpiperazine-1-carbonyl)pyrazol-1-yl]acetic acid
CID 19623349
3-[3-(Methylcarbamoyl)pyrazol-1-yl]butanoic acid
CID 64777796
(4aS*,7aR*)-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70710878
[(2S)-2,4-diethylpiperazin-1-yl]-(1-propan-2-ylpyrazol-3-yl)methanone
CID 125534020
1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-4-[2-(methylthio)ethyl]piperazine
CID 118769614
2-[4-[2-[3-(Trifluoromethyl)pyrazol-1-yl]acetyl]thiomorpholin-3-yl]acetic acid
CID 119210637
3-Fluoro-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258160
1-Ethylpyrazol-3-yl 1,4-thiazaperhydroin-4-yl ketone
CID 19579060
(4-Methylpiperazin-1-yl)-(1-propan-2-ylpyrazol-3-yl)methanone
CID 59729279
5-Methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-7-carboxylic acid
CID 141151928
(1-methyl-1H-pyrazol-3-yl)(thiomorpholin-4-yl)methanone
CID 17026850
3-[3-[2-(Diethylamino)ethylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19470402

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid (CID 119210178) is 2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid is CC(C)n1ccc(C(=O)N2CCSCC2CC(=O)O)n1.
What is the InChIKey of 2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is JJKPFFRSNZYOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-9(2)16-4-3-11(14-16)13(19)15-5-6-20-8-10(15)7-12(17)18/h3-4,9-10H,5-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid?
2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 297.38 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).