4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-phenoxybenzonitrile

C18H10ClF4N3O — CID 18539800

IUPAC4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-phenoxybenzonitrile
SMILESCn1nc(-c2cc(Oc3ccccc3)c(C#N)cc2F)c(Cl)c1C(F)(F)F
InChIInChI=1S/C18H10ClF4N3O/c1-26-17(18(21,22)23)15(19)16(25-26)12-8-14(10(9-24)7-13(12)20)27-11-5-3-2-4-6-11/h2-8H,1H3
InChIKeyQUEPTZRUUGRKQY-UHFFFAOYSA-N
MW395.74 g/mol
LogP5.56
Rot. Bonds3

About 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-phenoxybenzonitrile

4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-phenoxybenzonitrile (PubChem CID 18539800) has the molecular formula C18H10ClF4N3O and a molecular weight of 395.74 g/mol. Its IUPAC name is 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-phenoxybenzonitrile.

Molecular Properties

Compound Name4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-phenoxybenzonitrile
PubChem CID18539800
Molecular FormulaC18H10ClF4N3O
Molecular Weight395.74 g/mol
Exact Mass395.04
IUPAC Name4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-phenoxybenzonitrile
SMILESCn1nc(-c2cc(Oc3ccccc3)c(C#N)cc2F)c(Cl)c1C(F)(F)F
InChIInChI=1S/C18H10ClF4N3O/c1-26-17(18(21,22)23)15(19)16(25-26)12-8-14(10(9-24)7-13(12)20)27-11-5-3-2-4-6-11/h2-8H,1H3
InChIKeyQUEPTZRUUGRKQY-UHFFFAOYSA-N
XLogP5.56
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.74
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Chloro-5-(4-chlorophenyl)-4-(2,6-difluoro-4-methoxyphenyl)-1-methylpyrazole
CID 44241548
3-Chloro-5-(4-methoxyphenyl)-1-methyl-4-(2,4,6-trifluorophenyl)pyrazole
CID 44256427
3-Chloro-4-(2,6-difluoro-4-methoxyphenyl)-5-(4-methoxyphenyl)-1-methylpyrazole
CID 44256428
5-Chloro-3-(4-methoxyphenyl)-1-methyl-4-(2,4,6-trifluorophenyl)pyrazole
CID 135024577
1-benzyl-4-chloro-3,5-bis(3-methoxyphenyl)-1H-pyrazole
CID 17025063
4-chloro-3,5-bis[3-(difluoromethoxy)phenyl]-1-(4-methylbenzyl)-1H-pyrazole
CID 19587270
4-chloro-1-(4-chlorobenzyl)-3,5-bis[3-(difluoromethoxy)phenyl]-1H-pyrazole
CID 19587389
4-chloro-3,5-bis[3-(difluoromethoxy)phenyl]-1-(4-methoxybenzyl)-1H-pyrazole
CID 19587399
4-chloro-3,5-bis[3-(difluoromethoxy)phenyl]-1-(4-ethenylbenzyl)-1H-pyrazole
CID 19587429
4-chloro-3,5-bis[3-(difluoromethoxy)phenyl]-1-(4-fluorobenzyl)-1H-pyrazole
CID 19588188
4-[4-Chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-fluorobenzonitrile
CID 15278725
4-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile
CID 15376505

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-phenoxybenzonitrile?
The IUPAC name of 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-phenoxybenzonitrile (CID 18539800) is 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-phenoxybenzonitrile.
What is the SMILES notation for 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-phenoxybenzonitrile?
The canonical SMILES for 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-phenoxybenzonitrile is Cn1nc(-c2cc(Oc3ccccc3)c(C#N)cc2F)c(Cl)c1C(F)(F)F.
What is the InChIKey of 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-phenoxybenzonitrile?
The InChIKey is QUEPTZRUUGRKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF4N3O/c1-26-17(18(21,22)23)15(19)16(25-26)12-8-14(10(9-24)7-13(12)20)27-11-5-3-2-4-6-11/h2-8H,1H3.
What are the key properties of 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-phenoxybenzonitrile?
4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-phenoxybenzonitrile has a molecular weight of 395.74 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-phenoxybenzonitrile is sourced from PubChem (CID 18539800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).