5-[4-[2-(4-chlorophenyl)ethyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-nitrosophenyl]-1-methyl-3-(trifluoromethyl)pyrazole

C26H16Cl2F7N3O — CID 174311049

IUPAC5-[4-[2-(4-chlorophenyl)ethyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-nitrosophenyl]-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)cc1-c1cc(F)c(CCc2ccc(Cl)cc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1N=O
InChIInChI=1S/C26H16Cl2F7N3O/c1-38-21(12-22(36-38)26(33,34)35)17-11-20(29)16(8-4-13-2-6-15(27)7-3-13)23(24(17)37-39)14-5-9-19(28)18(10-14)25(30,31)32/h2-3,5-7,9-12H,4,8H2,1H3
InChIKeyZYQJHBXNYYEFQS-UHFFFAOYSA-N
MW590.33 g/mol
LogP9.42
Rot. Bonds6

About 5-[4-[2-(4-chlorophenyl)ethyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-nitrosophenyl]-1-methyl-3-(trifluoromethyl)pyrazole

5-[4-[2-(4-chlorophenyl)ethyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-nitrosophenyl]-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 174311049) has the molecular formula C26H16Cl2F7N3O and a molecular weight of 590.33 g/mol. Its IUPAC name is 5-[4-[2-(4-chlorophenyl)ethyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-nitrosophenyl]-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-[4-[2-(4-chlorophenyl)ethyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-nitrosophenyl]-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID174311049
Molecular FormulaC26H16Cl2F7N3O
Molecular Weight590.33 g/mol
Exact Mass589.06
IUPAC Name5-[4-[2-(4-chlorophenyl)ethyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-nitrosophenyl]-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)cc1-c1cc(F)c(CCc2ccc(Cl)cc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1N=O
InChIInChI=1S/C26H16Cl2F7N3O/c1-38-21(12-22(36-38)26(33,34)35)17-11-20(29)16(8-4-13-2-6-15(27)7-3-13)23(24(17)37-39)14-5-9-19(28)18(10-14)25(30,31)32/h2-3,5-7,9-12H,4,8H2,1H3
InChIKeyZYQJHBXNYYEFQS-UHFFFAOYSA-N
XLogP9.42
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.33
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl] 2,3-dihydroxy-2-(hydroxymethyl)propanoate
CID 170766039
2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methoxyethoxy)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 155402428
3-[[4-[2-(2-aminoethoxy)ethoxy]phenyl]methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 170759699
N-[2-(2-amino-2-methoxypropoxy)-2-methylpropyl]-3-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(4-methylphenyl)ethyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]but-3-en-1-amine
CID 174261132
4-chloro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 155398841
N-[(4-chlorophenyl)methyl]-5-fluoro-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]pyridine-3-carboxamide
CID 155402599
2-[4-chloro-3-(trifluoromethyl)phenyl]-6-fluoro-3-hydroxybenzaldehyde
CID 170759596
1,2-dichloro-4-[4-chloro-3-(trifluoromethyl)phenyl]benzene
CID 118805005
N-[(4-chlorophenyl)methyl]-N-[3-hydroxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 155402488
2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 4036144
2-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide
CID 175826085
N-[4-chloro-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]cyclopropanecarboxamide
CID 139759857

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-chlorophenyl)ethyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-nitrosophenyl]-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-[4-[2-(4-chlorophenyl)ethyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-nitrosophenyl]-1-methyl-3-(trifluoromethyl)pyrazole (CID 174311049) is 5-[4-[2-(4-chlorophenyl)ethyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-nitrosophenyl]-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-[4-[2-(4-chlorophenyl)ethyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-nitrosophenyl]-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-[4-[2-(4-chlorophenyl)ethyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-nitrosophenyl]-1-methyl-3-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)F)cc1-c1cc(F)c(CCc2ccc(Cl)cc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1N=O.
What is the InChIKey of 5-[4-[2-(4-chlorophenyl)ethyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-nitrosophenyl]-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is ZYQJHBXNYYEFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2F7N3O/c1-38-21(12-22(36-38)26(33,34)35)17-11-20(29)16(8-4-13-2-6-15(27)7-3-13)23(24(17)37-39)14-5-9-19(28)18(10-14)25(30,31)32/h2-3,5-7,9-12H,4,8H2,1H3.
What are the key properties of 5-[4-[2-(4-chlorophenyl)ethyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-nitrosophenyl]-1-methyl-3-(trifluoromethyl)pyrazole?
5-[4-[2-(4-chlorophenyl)ethyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-nitrosophenyl]-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 590.33 g/mol, XLogP of 9.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-chlorophenyl)ethyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-nitrosophenyl]-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 174311049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).