4-[4-[2-(furan-2-ylmethylsulfanyl)ethylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid

C19H16F3N3O4S — CID 10433299

IUPAC4-[4-[2-(furan-2-ylmethylsulfanyl)ethylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ncc(C(=O)NCCSCc3ccco3)c2C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O4S/c20-19(21,22)16-15(17(26)23-7-9-30-11-14-2-1-8-29-14)10-24-25(16)13-5-3-12(4-6-13)18(27)28/h1-6,8,10H,7,9,11H2,(H,23,26)(H,27,28)
InChIKeyBCISCULQPIBCKU-UHFFFAOYSA-N
MW439.42 g/mol
LogP3.85
Rot. Bonds8

About 4-[4-[2-(furan-2-ylmethylsulfanyl)ethylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid

4-[4-[2-(furan-2-ylmethylsulfanyl)ethylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid (PubChem CID 10433299) has the molecular formula C19H16F3N3O4S and a molecular weight of 439.42 g/mol. Its IUPAC name is 4-[4-[2-(furan-2-ylmethylsulfanyl)ethylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-(furan-2-ylmethylsulfanyl)ethylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid
PubChem CID10433299
Molecular FormulaC19H16F3N3O4S
Molecular Weight439.42 g/mol
Exact Mass439.08
IUPAC Name4-[4-[2-(furan-2-ylmethylsulfanyl)ethylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ncc(C(=O)NCCSCc3ccco3)c2C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O4S/c20-19(21,22)16-15(17(26)23-7-9-30-11-14-2-1-8-29-14)10-24-25(16)13-5-3-12(4-6-13)18(27)28/h1-6,8,10H,7,9,11H2,(H,23,26)(H,27,28)
InChIKeyBCISCULQPIBCKU-UHFFFAOYSA-N
XLogP3.85
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-acetamidopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 119181000
N-(2-aminoethyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 122135515
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-6-methoxypyridine-3-carboxamide
CID 18113853
N-benzyl-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31687955
N-[3-(methylamino)propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119433288
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46556912
2-(difluoromethylsulfanyl)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]pyridine-3-carboxamide
CID 18113801
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 38463251
methyl 6-[2-(furan-2-ylmethylsulfanyl)ethylcarbamoyl]pyridine-3-carboxylate
CID 5009139
1-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 44755743
N-[2-(ethylamino)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
CID 119508538
3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119250293

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(furan-2-ylmethylsulfanyl)ethylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[2-(furan-2-ylmethylsulfanyl)ethylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid (CID 10433299) is 4-[4-[2-(furan-2-ylmethylsulfanyl)ethylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[2-(furan-2-ylmethylsulfanyl)ethylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[2-(furan-2-ylmethylsulfanyl)ethylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2ncc(C(=O)NCCSCc3ccco3)c2C(F)(F)F)cc1.
What is the InChIKey of 4-[4-[2-(furan-2-ylmethylsulfanyl)ethylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is BCISCULQPIBCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4S/c20-19(21,22)16-15(17(26)23-7-9-30-11-14-2-1-8-29-14)10-24-25(16)13-5-3-12(4-6-13)18(27)28/h1-6,8,10H,7,9,11H2,(H,23,26)(H,27,28).
What are the key properties of 4-[4-[2-(furan-2-ylmethylsulfanyl)ethylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
4-[4-[2-(furan-2-ylmethylsulfanyl)ethylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 439.42 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(furan-2-ylmethylsulfanyl)ethylcarbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 10433299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).