2-[4-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]thiomorpholin-3-yl]acetic acid

C17H18FN3O3S — CID 120520694

IUPAC2-[4-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESCc1cc(F)ccc1-n1ccc(C(=O)N2CCSCC2CC(=O)O)n1
InChIInChI=1S/C17H18FN3O3S/c1-11-8-12(18)2-3-15(11)21-5-4-14(19-21)17(24)20-6-7-25-10-13(20)9-16(22)23/h2-5,8,13H,6-7,9-10H2,1H3,(H,22,23)
InChIKeyRVLLKJJARZJWGU-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.35
Rot. Bonds4

About 2-[4-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]thiomorpholin-3-yl]acetic acid

2-[4-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]thiomorpholin-3-yl]acetic acid (PubChem CID 120520694) has the molecular formula C17H18FN3O3S and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-[4-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]thiomorpholin-3-yl]acetic acid
PubChem CID120520694
Molecular FormulaC17H18FN3O3S
Molecular Weight363.41 g/mol
Exact Mass363.11
IUPAC Name2-[4-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESCc1cc(F)ccc1-n1ccc(C(=O)N2CCSCC2CC(=O)O)n1
InChIInChI=1S/C17H18FN3O3S/c1-11-8-12(18)2-3-15(11)21-5-4-14(19-21)17(24)20-6-7-25-10-13(20)9-16(22)23/h2-5,8,13H,6-7,9-10H2,1H3,(H,22,23)
InChIKeyRVLLKJJARZJWGU-UHFFFAOYSA-N
XLogP2.35
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 119210178
1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 28974076
2-[4-[(5-fluoro-2-methylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444323
(3R)-4-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]-3-methyl-1,4-diazepan-2-one
CID 124620027
2-[4-(1,3-dimethylpyrazole-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113263241
2-[4-(4-fluoro-2-methylphenyl)sulfonylthiomorpholin-3-yl]acetic acid
CID 66443121
1-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529333
2-[4-(6-pyrazol-1-ylpyridine-2-carbonyl)thiomorpholin-3-yl]acetic acid
CID 120520706
2-[4-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
CID 122107527
2-[4-(6-chloropyridine-2-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444450
2-[4-(4-chloro-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445815
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]thiomorpholin-3-yl]acetic acid (CID 120520694) is 2-[4-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]thiomorpholin-3-yl]acetic acid is Cc1cc(F)ccc1-n1ccc(C(=O)N2CCSCC2CC(=O)O)n1.
What is the InChIKey of 2-[4-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is RVLLKJJARZJWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3S/c1-11-8-12(18)2-3-15(11)21-5-4-14(19-21)17(24)20-6-7-25-10-13(20)9-16(22)23/h2-5,8,13H,6-7,9-10H2,1H3,(H,22,23).
What are the key properties of 2-[4-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]thiomorpholin-3-yl]acetic acid?
2-[4-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 363.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-fluoro-2-methylphenyl)pyrazole-3-carbonyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 120520694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).