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

C16H18FN3O4S — CID 155106329

IUPACmethyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1cc(-c2cc(F)ccc2O)n[nH]1
InChIInChI=1S/C16H18FN3O4S/c1-24-16(23)11(5-6-25-2)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)
InChIKeyANSMKMKCIPQNRR-UHFFFAOYSA-N
MW367.40 g/mol
LogP1.95
Rot. Bonds7

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

methyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfanylbutanoate (PubChem CID 155106329) has the molecular formula C16H18FN3O4S and a molecular weight of 367.40 g/mol. Its IUPAC name is methyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfanylbutanoate
PubChem CID155106329
Molecular FormulaC16H18FN3O4S
Molecular Weight367.40 g/mol
Exact Mass367.10
IUPAC Namemethyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1cc(-c2cc(F)ccc2O)n[nH]1
InChIInChI=1S/C16H18FN3O4S/c1-24-16(23)11(5-6-25-2)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)
InChIKeyANSMKMKCIPQNRR-UHFFFAOYSA-N
XLogP1.95
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfonylbutanoate
CID 155106298
2-[(5-fluoro-2-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 115298397
methyl 2-benzyl-4-[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-oxobutanoate
CID 161392110
N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 110205470
methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2213237
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 2098198
(4-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906612
methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoate
CID 7584210
methyl (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 10864915
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824
methyl (2S)-2-[[3-(methylaminomethyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 22862374
methyl (2S)-2-[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]-4-methylsulfanylbutanoate
CID 155279307

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfanylbutanoate (CID 155106329) is methyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)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-methylsulfanylbutanoate?
The InChIKey is ANSMKMKCIPQNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O4S/c1-24-16(23)11(5-6-25-2)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-methylsulfanylbutanoate?
methyl 2-[[3-(5-fluoro-2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 367.40 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-methylsulfanylbutanoate is sourced from PubChem (CID 155106329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).