methyl 2-[5-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoate

C27H24FN3O4S — CID 70326218

IUPACmethyl 2-[5-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)ccc1-n1nc(C)cc1C(=O)Nc1ccc(-c2ccccc2SC)cc1F
InChIInChI=1S/C27H24FN3O4S/c1-16-13-24(31(30-16)23-12-10-18(34-2)15-20(23)27(33)35-3)26(32)29-22-11-9-17(14-21(22)28)19-7-5-6-8-25(19)36-4/h5-15H,1-4H3,(H,29,32)
InChIKeyUTHOXUNQDMLBNL-UHFFFAOYSA-N
MW505.57 g/mol
LogP5.76
Rot. Bonds7

About methyl 2-[5-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoate

methyl 2-[5-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoate (PubChem CID 70326218) has the molecular formula C27H24FN3O4S and a molecular weight of 505.57 g/mol. Its IUPAC name is methyl 2-[5-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[5-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoate
PubChem CID70326218
Molecular FormulaC27H24FN3O4S
Molecular Weight505.57 g/mol
Exact Mass505.15
IUPAC Namemethyl 2-[5-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)ccc1-n1nc(C)cc1C(=O)Nc1ccc(-c2ccccc2SC)cc1F
InChIInChI=1S/C27H24FN3O4S/c1-16-13-24(31(30-16)23-12-10-18(34-2)15-20(23)27(33)35-3)26(32)29-22-11-9-17(14-21(22)28)19-7-5-6-8-25(19)36-4/h5-15H,1-4H3,(H,29,32)
InChIKeyUTHOXUNQDMLBNL-UHFFFAOYSA-N
XLogP5.76
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoic acid
CID 70326361
N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[4-methoxy-2-[[2-(2-methoxyethylamino)-2-oxoethyl]carbamoyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11556639
N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-1-[2-[[(2S)-3-hydroxy-1-oxo-1-(propylamino)propan-2-yl]carbamoyl]-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11650573
1-[2-[[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11657837
2-(6-chloronaphthalen-2-yl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 21366647
1-[2-[[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyphenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11621941
2-[3-(aminomethyl)phenyl]-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 10603555
N-(2-fluorophenyl)-1-(4-methoxyphenyl)-3-phenylpyrazole-5-carboxamide
CID 42754604
methyl 3-[5-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]naphthalene-2-sulfonate
CID 20616808
N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide
CID 20616802
3-(3-methoxyphenyl)-1-methyl-N-(2-methylsulfanylphenyl)pyrazole-5-carboxamide
CID 121088697
1-(2,4-dimethylphenyl)-N,3-bis(2-fluorophenyl)pyrazole-5-carboxamide
CID 3957723

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoate?
The IUPAC name of methyl 2-[5-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoate (CID 70326218) is methyl 2-[5-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoate.
What is the SMILES notation for methyl 2-[5-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoate?
The canonical SMILES for methyl 2-[5-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoate is COC(=O)c1cc(OC)ccc1-n1nc(C)cc1C(=O)Nc1ccc(-c2ccccc2SC)cc1F.
What is the InChIKey of methyl 2-[5-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoate?
The InChIKey is UTHOXUNQDMLBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4S/c1-16-13-24(31(30-16)23-12-10-18(34-2)15-20(23)27(33)35-3)26(32)29-22-11-9-17(14-21(22)28)19-7-5-6-8-25(19)36-4/h5-15H,1-4H3,(H,29,32).
What are the key properties of methyl 2-[5-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoate?
methyl 2-[5-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoate has a molecular weight of 505.57 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]carbamoyl]-3-methylpyrazol-1-yl]-5-methoxybenzoate is sourced from PubChem (CID 70326218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).