ethyl 5-[[6-(difluoromethoxy)-2-sulfanylidene-3H-benzimidazol-1-yl]methyl]-1,3-diphenylpyrazole-4-carboxylate

C27H22F2N4O3S — CID 122186186

IUPACethyl 5-[[6-(difluoromethoxy)-2-sulfanylidene-3H-benzimidazol-1-yl]methyl]-1,3-diphenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1Cn1c(=S)[nH]c2ccc(OC(F)F)cc21
InChIInChI=1S/C27H22F2N4O3S/c1-2-35-25(34)23-22(16-32-21-15-19(36-26(28)29)13-14-20(21)30-27(32)37)33(18-11-7-4-8-12-18)31-24(23)17-9-5-3-6-10-17/h3-15,26H,2,16H2,1H3,(H,30,37)
InChIKeyPXRGVDMERQJUPC-UHFFFAOYSA-N
MW520.56 g/mol
LogP6.38
Rot. Bonds8

About ethyl 5-[[6-(difluoromethoxy)-2-sulfanylidene-3H-benzimidazol-1-yl]methyl]-1,3-diphenylpyrazole-4-carboxylate

ethyl 5-[[6-(difluoromethoxy)-2-sulfanylidene-3H-benzimidazol-1-yl]methyl]-1,3-diphenylpyrazole-4-carboxylate (PubChem CID 122186186) has the molecular formula C27H22F2N4O3S and a molecular weight of 520.56 g/mol. Its IUPAC name is ethyl 5-[[6-(difluoromethoxy)-2-sulfanylidene-3H-benzimidazol-1-yl]methyl]-1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[6-(difluoromethoxy)-2-sulfanylidene-3H-benzimidazol-1-yl]methyl]-1,3-diphenylpyrazole-4-carboxylate
PubChem CID122186186
Molecular FormulaC27H22F2N4O3S
Molecular Weight520.56 g/mol
Exact Mass520.14
IUPAC Nameethyl 5-[[6-(difluoromethoxy)-2-sulfanylidene-3H-benzimidazol-1-yl]methyl]-1,3-diphenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1Cn1c(=S)[nH]c2ccc(OC(F)F)cc21
InChIInChI=1S/C27H22F2N4O3S/c1-2-35-25(34)23-22(16-32-21-15-19(36-26(28)29)13-14-20(21)30-27(32)37)33(18-11-7-4-8-12-18)31-24(23)17-9-5-3-6-10-17/h3-15,26H,2,16H2,1H3,(H,30,37)
InChIKeyPXRGVDMERQJUPC-UHFFFAOYSA-N
XLogP6.38
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-butan-2-yl-1,3-diphenylpyrazole-4-carboxylate
CID 102030318
ethyl 1,3-diphenyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 25243551
ethyl 5-acetyl-4-methyl-2-[(5-methyl-1,3-diphenylpyrazole-4-carbonyl)amino]thiophene-3-carboxylate
CID 19473350
ethyl 1-[3-bromo-4-(difluoromethoxy)phenyl]-5-ethyl-3-methylpyrazole-4-carboxylate
CID 155311286
ethyl 3-(4-fluorophenyl)-2-oxo-7-phenyl-4-sulfanylidene-1H-pyrazolo[1,5-a][1,3,5]triazine-8-carboxylate
CID 136721353
3-(4-fluorophenyl)-1-phenyl-5-propylpyrazole-4-carboxylic acid
CID 3796959
ethyl 2-phenyl-7-piperidin-4-yl-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 137025929
ethyl 2-(4-methoxyphenyl)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 102584507
dimethyl 3-[4-(difluoromethoxy)-3-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387687
1-(4-methoxyphenyl)-3-(4-phenylphenyl)-5-propylpyrazole-4-carboxylic acid
CID 3844950
ethyl 2-(4-methoxyphenyl)-7-phenylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 132601961
ethyl 6-methyl-2-oxo-4-phenyl-1H-pyrimidine-5-carboxylate
CID 2763693

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[6-(difluoromethoxy)-2-sulfanylidene-3H-benzimidazol-1-yl]methyl]-1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[6-(difluoromethoxy)-2-sulfanylidene-3H-benzimidazol-1-yl]methyl]-1,3-diphenylpyrazole-4-carboxylate (CID 122186186) is ethyl 5-[[6-(difluoromethoxy)-2-sulfanylidene-3H-benzimidazol-1-yl]methyl]-1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[6-(difluoromethoxy)-2-sulfanylidene-3H-benzimidazol-1-yl]methyl]-1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[6-(difluoromethoxy)-2-sulfanylidene-3H-benzimidazol-1-yl]methyl]-1,3-diphenylpyrazole-4-carboxylate is CCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1Cn1c(=S)[nH]c2ccc(OC(F)F)cc21.
What is the InChIKey of ethyl 5-[[6-(difluoromethoxy)-2-sulfanylidene-3H-benzimidazol-1-yl]methyl]-1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is PXRGVDMERQJUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O3S/c1-2-35-25(34)23-22(16-32-21-15-19(36-26(28)29)13-14-20(21)30-27(32)37)33(18-11-7-4-8-12-18)31-24(23)17-9-5-3-6-10-17/h3-15,26H,2,16H2,1H3,(H,30,37).
What are the key properties of ethyl 5-[[6-(difluoromethoxy)-2-sulfanylidene-3H-benzimidazol-1-yl]methyl]-1,3-diphenylpyrazole-4-carboxylate?
ethyl 5-[[6-(difluoromethoxy)-2-sulfanylidene-3H-benzimidazol-1-yl]methyl]-1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 520.56 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[6-(difluoromethoxy)-2-sulfanylidene-3H-benzimidazol-1-yl]methyl]-1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 122186186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).