methyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfonylbutanoate

C16H18FN3O6S — CID 155106298

IUPACmethyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfonylbutanoate
SMILESCOC(=O)C(CCS(C)(=O)=O)NC(=O)c1cc(-c2cc(F)ccc2O)n[nH]1
InChIInChI=1S/C16H18FN3O6S/c1-26-16(23)11(5-6-27(2,24)25)18-15(22)13-8-12(19-20-13)10-7-9(17)3-4-14(10)21/h3-4,7-8,11,21H,5-6H2,1-2H3,(H,18,22)(H,19,20)
InChIKeyBEQYLFWDUCVPAZ-UHFFFAOYSA-N
MW399.40 g/mol
LogP0.63
Rot. Bonds7

About methyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfonylbutanoate

methyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfonylbutanoate (PubChem CID 155106298) has the molecular formula C16H18FN3O6S and a molecular weight of 399.40 g/mol. Its IUPAC name is methyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfonylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfonylbutanoate
PubChem CID155106298
Molecular FormulaC16H18FN3O6S
Molecular Weight399.40 g/mol
Exact Mass399.09
IUPAC Namemethyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfonylbutanoate
SMILESCOC(=O)C(CCS(C)(=O)=O)NC(=O)c1cc(-c2cc(F)ccc2O)n[nH]1
InChIInChI=1S/C16H18FN3O6S/c1-26-16(23)11(5-6-27(2,24)25)18-15(22)13-8-12(19-20-13)10-7-9(17)3-4-14(10)21/h3-4,7-8,11,21H,5-6H2,1-2H3,(H,18,22)(H,19,20)
InChIKeyBEQYLFWDUCVPAZ-UHFFFAOYSA-N
XLogP0.63
TPSA138.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfanylbutanoate
CID 155106329
methyl 2-benzyl-4-[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-oxobutanoate
CID 161392110
methyl 4-methylsulfonyl-2-(pyridine-3-carbonylamino)butanoate
CID 141299622
methyl 2-[(3-chlorosulfonylbenzoyl)amino]-4-methylsulfonylbutanoate
CID 54122544
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfonylbutanoate
CID 59948443
ethyl (2R)-2-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-sulfanylpropanoate
CID 19514502
methyl (2S)-2-[[2-(4-fluorophenyl)-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]benzoyl]amino]-4-methylsulfonylbutanoate
CID 70156369
2-[(5-fluoro-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 63048065
4-fluoro-2-(5-propyl-1H-pyrazol-3-yl)phenol
CID 145330919
2-[[2-(4-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 43100976
2-[(4-amino-3-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 63188532
methyl (2S)-4-methylsulfonyl-2-[(4-nitro-2-phenylbenzoyl)amino]butanoate
CID 18392928

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfonylbutanoate?
The IUPAC name of methyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfonylbutanoate (CID 155106298) is methyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfonylbutanoate.
What is the SMILES notation for methyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfonylbutanoate?
The canonical SMILES for methyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfonylbutanoate is COC(=O)C(CCS(C)(=O)=O)NC(=O)c1cc(-c2cc(F)ccc2O)n[nH]1.
What is the InChIKey of methyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfonylbutanoate?
The InChIKey is BEQYLFWDUCVPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O6S/c1-26-16(23)11(5-6-27(2,24)25)18-15(22)13-8-12(19-20-13)10-7-9(17)3-4-14(10)21/h3-4,7-8,11,21H,5-6H2,1-2H3,(H,18,22)(H,19,20).
What are the key properties of methyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfonylbutanoate?
methyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfonylbutanoate has a molecular weight of 399.40 g/mol, XLogP of 0.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfonylbutanoate is sourced from PubChem (CID 155106298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).