1-(4-fluorophenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole

C19H12Cl3FN4S — CID 156757041

IUPAC1-(4-fluorophenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole
SMILESCSc1nn(-c2ccc(F)cc2)c(-c2ccc(Cl)c(Cl)c2Cl)c1-n1ccnc1
InChIInChI=1S/C19H12Cl3FN4S/c1-28-19-18(26-9-8-24-10-26)17(13-6-7-14(20)16(22)15(13)21)27(25-19)12-4-2-11(23)3-5-12/h2-10H,1H3
InChIKeyYCWLIQOOMCBSJR-UHFFFAOYSA-N
MW453.76 g/mol
LogP6.55
Rot. Bonds4

About 1-(4-fluorophenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole

1-(4-fluorophenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole (PubChem CID 156757041) has the molecular formula C19H12Cl3FN4S and a molecular weight of 453.76 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole
PubChem CID156757041
Molecular FormulaC19H12Cl3FN4S
Molecular Weight453.76 g/mol
Exact Mass451.98
IUPAC Name1-(4-fluorophenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole
SMILESCSc1nn(-c2ccc(F)cc2)c(-c2ccc(Cl)c(Cl)c2Cl)c1-n1ccnc1
InChIInChI=1S/C19H12Cl3FN4S/c1-28-19-18(26-9-8-24-10-26)17(13-6-7-14(20)16(22)15(13)21)27(25-19)12-4-2-11(23)3-5-12/h2-10H,1H3
InChIKeyYCWLIQOOMCBSJR-UHFFFAOYSA-N
XLogP6.55
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.76
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2,4-Dichlorophenyl)-2-imidazol-1-ylethyl]-5-(4-methylsulfanylphenyl)triazole
CID 127031475
1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]methanamine
CID 42513438
5-(4-Chlorophenyl)-1-(2-fluorophenyl)-4-methyl-3-[1-(2-phenylpropan-2-yl)imidazol-4-yl]pyrazole
CID 10050433
3-(3,4-Difluorophenyl)-4-imidazol-1-yl-5-methylsulfanyl-1-propylpyrazole
CID 19762654
1-Ethyl-3-(4-fluorophenyl)-4-imidazol-1-yl-5-methylsulfanylpyrazole
CID 19762663
1-Butyl-3-(3,4-difluorophenyl)-4-imidazol-1-yl-5-methylsulfanylpyrazole
CID 19762671
3-(2,4-Difluorophenyl)-1-ethyl-4-imidazol-1-yl-5-methylsulfanylpyrazole
CID 19762672
3-(4-Fluorophenyl)-4-imidazol-1-yl-5-methylsulfanyl-1-propylpyrazole
CID 19762683
3-[(3,4-Dichlorophenyl)methylsulfanyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-phenyl-1,2,4-triazole
CID 141464504
1-(4-Chlorophenyl)-5-(2,4-difluorophenyl)-4-imidazol-1-yl-3-methylsulfanylpyrazole
CID 151958967
2-[7-(3,5-Dichlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 155390262
2-[7-(3,5-Dichlorophenyl)-2-ethylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 155390329

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole?
The IUPAC name of 1-(4-fluorophenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole (CID 156757041) is 1-(4-fluorophenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole.
What is the SMILES notation for 1-(4-fluorophenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole?
The canonical SMILES for 1-(4-fluorophenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole is CSc1nn(-c2ccc(F)cc2)c(-c2ccc(Cl)c(Cl)c2Cl)c1-n1ccnc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole?
The InChIKey is YCWLIQOOMCBSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl3FN4S/c1-28-19-18(26-9-8-24-10-26)17(13-6-7-14(20)16(22)15(13)21)27(25-19)12-4-2-11(23)3-5-12/h2-10H,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole?
1-(4-fluorophenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole has a molecular weight of 453.76 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-imidazol-1-yl-3-methylsulfanyl-5-(2,3,4-trichlorophenyl)pyrazole is sourced from PubChem (CID 156757041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).