4-chloro-5-(difluoromethoxy)-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methylpyrazole

C18H11ClF3N3O2 — CID 18339670

IUPAC4-chloro-5-(difluoromethoxy)-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methylpyrazole
SMILES[C-]#[N+]c1cc(F)c(-c2nn(C)c(OC(F)F)c2Cl)cc1Oc1ccccc1
InChIInChI=1S/C18H11ClF3N3O2/c1-23-13-9-12(20)11(8-14(13)26-10-6-4-3-5-7-10)16-15(19)17(25(2)24-16)27-18(21)22/h3-9,18H,2H3
InChIKeyJFGQULLLUQEOTP-UHFFFAOYSA-N
MW393.75 g/mol
LogP5.82
Rot. Bonds5

About 4-chloro-5-(difluoromethoxy)-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methylpyrazole

4-chloro-5-(difluoromethoxy)-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methylpyrazole (PubChem CID 18339670) has the molecular formula C18H11ClF3N3O2 and a molecular weight of 393.75 g/mol. Its IUPAC name is 4-chloro-5-(difluoromethoxy)-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methylpyrazole.

Molecular Properties

Compound Name4-chloro-5-(difluoromethoxy)-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methylpyrazole
PubChem CID18339670
Molecular FormulaC18H11ClF3N3O2
Molecular Weight393.75 g/mol
Exact Mass393.05
IUPAC Name4-chloro-5-(difluoromethoxy)-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methylpyrazole
SMILES[C-]#[N+]c1cc(F)c(-c2nn(C)c(OC(F)F)c2Cl)cc1Oc1ccccc1
InChIInChI=1S/C18H11ClF3N3O2/c1-23-13-9-12(20)11(8-14(13)26-10-6-4-3-5-7-10)16-15(19)17(25(2)24-16)27-18(21)22/h3-9,18H,2H3
InChIKeyJFGQULLLUQEOTP-UHFFFAOYSA-N
XLogP5.82
TPSA40.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.75
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-3-(4-chloro-2-fluoro-5-methoxyphenyl)-5-(difluoromethoxy)-1-methyl-1H-pyrazole
CID 22392595
4-chloro-3,5-bis[3-(difluoromethoxy)phenyl]-1-(4-fluorobenzyl)-1H-pyrazole
CID 19588188
4-Chloro-3-[4-chloro-2-fluoro-5-(4-methoxybut-2-ynoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
CID 11407189
3-(4-Chloro-2-fluoro-5-propan-2-yloxyphenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 11439056
4-chloro-3-(2-fluoro-5-methoxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 15278572
4-Chloro-3-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole
CID 15376691
4-Chloro-3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 15672198
4-Chloro-3-[4-chloro-2-fluoro-5-(2-methylprop-2-enoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
CID 15672199
4-Chloro-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 15672200
4-Chloro-3-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
CID 18364631
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(difluoromethoxy)-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methylpyrazole?
The IUPAC name of 4-chloro-5-(difluoromethoxy)-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methylpyrazole (CID 18339670) is 4-chloro-5-(difluoromethoxy)-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methylpyrazole.
What is the SMILES notation for 4-chloro-5-(difluoromethoxy)-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methylpyrazole?
The canonical SMILES for 4-chloro-5-(difluoromethoxy)-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methylpyrazole is [C-]#[N+]c1cc(F)c(-c2nn(C)c(OC(F)F)c2Cl)cc1Oc1ccccc1.
What is the InChIKey of 4-chloro-5-(difluoromethoxy)-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methylpyrazole?
The InChIKey is JFGQULLLUQEOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3O2/c1-23-13-9-12(20)11(8-14(13)26-10-6-4-3-5-7-10)16-15(19)17(25(2)24-16)27-18(21)22/h3-9,18H,2H3.
What are the key properties of 4-chloro-5-(difluoromethoxy)-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methylpyrazole?
4-chloro-5-(difluoromethoxy)-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methylpyrazole has a molecular weight of 393.75 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(difluoromethoxy)-3-(2-fluoro-4-isocyano-5-phenoxyphenyl)-1-methylpyrazole is sourced from PubChem (CID 18339670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).