4-chloro-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole

C18H10ClF4N3O — CID 20582794

IUPAC4-chloro-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole
SMILES[C-]#[N+]c1cc(F)c(-c2nn(C)c(C(F)(F)F)c2Cl)cc1Oc1ccccc1
InChIInChI=1S/C18H10ClF4N3O/c1-24-13-9-12(20)11(8-14(13)27-10-6-4-3-5-7-10)16-15(19)17(18(21,22)23)26(2)25-16/h3-9H,2H3
InChIKeyCZZBJQQJQXXGOZ-UHFFFAOYSA-N
MW395.74 g/mol
LogP6.24
Rot. Bonds3

About 4-chloro-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole

4-chloro-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 20582794) has the molecular formula C18H10ClF4N3O and a molecular weight of 395.74 g/mol. Its IUPAC name is 4-chloro-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-chloro-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole
PubChem CID20582794
Molecular FormulaC18H10ClF4N3O
Molecular Weight395.74 g/mol
Exact Mass395.04
IUPAC Name4-chloro-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole
SMILES[C-]#[N+]c1cc(F)c(-c2nn(C)c(C(F)(F)F)c2Cl)cc1Oc1ccccc1
InChIInChI=1S/C18H10ClF4N3O/c1-24-13-9-12(20)11(8-14(13)27-10-6-4-3-5-7-10)16-15(19)17(18(21,22)23)26(2)25-16/h3-9H,2H3
InChIKeyCZZBJQQJQXXGOZ-UHFFFAOYSA-N
XLogP6.24
TPSA31.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.74
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3,5-bis[3-(difluoromethoxy)phenyl]-1-(4-methylbenzyl)-1H-pyrazole
CID 19587270
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-chloro-3-(2-fluoro-5-methoxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 15278572
4-Chloro-5-(difluoromethoxy)-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methylpyrazole
CID 18339670
4-Chloro-3-[4-chloro-2-fluoro-5-(2-nitrophenoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
CID 18364644
4-Chloro-3-(4-chloro-2-fluoro-5-phenoxyphenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 18364653
4-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-phenoxybenzonitrile
CID 18539800
4-Chloro-3-[4-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]-1-methyl-5-(trifluoromethyl)pyrazole
CID 18539801
4-Chloro-3-[4-chloro-2-fluoro-5-[4-(trifluoromethyl)phenoxy]phenyl]-1-methyl-5-(trifluoromethyl)pyrazole
CID 18539803
4-Chloro-3-[4-chloro-2-fluoro-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-1-methyl-5-(trifluoromethyl)pyrazole
CID 18539805

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-chloro-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole (CID 20582794) is 4-chloro-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-chloro-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-chloro-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole is [C-]#[N+]c1cc(F)c(-c2nn(C)c(C(F)(F)F)c2Cl)cc1Oc1ccccc1.
What is the InChIKey of 4-chloro-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is CZZBJQQJQXXGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF4N3O/c1-24-13-9-12(20)11(8-14(13)27-10-6-4-3-5-7-10)16-15(19)17(18(21,22)23)26(2)25-16/h3-9H,2H3.
What are the key properties of 4-chloro-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole?
4-chloro-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 395.74 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 20582794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).