5-(difluoromethoxy)-1-[4-[(Z)-2-(2,3-difluorophenyl)-2-isocyanoethenyl]phenyl]-3-(trifluoromethyl)pyrazole

C20H10F7N3O — CID 18449045

IUPAC5-(difluoromethoxy)-1-[4-[(Z)-2-(2,3-difluorophenyl)-2-isocyanoethenyl]phenyl]-3-(trifluoromethyl)pyrazole
SMILES[C-]#[N+]/C(=C\c1ccc(-n2nc(C(F)(F)F)cc2OC(F)F)cc1)c1cccc(F)c1F
InChIInChI=1S/C20H10F7N3O/c1-28-15(13-3-2-4-14(21)18(13)22)9-11-5-7-12(8-6-11)30-17(31-19(23)24)10-16(29-30)20(25,26)27/h2-10,19H/b15-9-
InChIKeyRATMOOUAJRSQMQ-DHDCSXOGSA-N
MW441.31 g/mol
LogP6.19
Rot. Bonds5

About 5-(difluoromethoxy)-1-[4-[(Z)-2-(2,3-difluorophenyl)-2-isocyanoethenyl]phenyl]-3-(trifluoromethyl)pyrazole

5-(difluoromethoxy)-1-[4-[(Z)-2-(2,3-difluorophenyl)-2-isocyanoethenyl]phenyl]-3-(trifluoromethyl)pyrazole (PubChem CID 18449045) has the molecular formula C20H10F7N3O and a molecular weight of 441.31 g/mol. Its IUPAC name is 5-(difluoromethoxy)-1-[4-[(Z)-2-(2,3-difluorophenyl)-2-isocyanoethenyl]phenyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(difluoromethoxy)-1-[4-[(Z)-2-(2,3-difluorophenyl)-2-isocyanoethenyl]phenyl]-3-(trifluoromethyl)pyrazole
PubChem CID18449045
Molecular FormulaC20H10F7N3O
Molecular Weight441.31 g/mol
Exact Mass441.07
IUPAC Name5-(difluoromethoxy)-1-[4-[(Z)-2-(2,3-difluorophenyl)-2-isocyanoethenyl]phenyl]-3-(trifluoromethyl)pyrazole
SMILES[C-]#[N+]/C(=C\c1ccc(-n2nc(C(F)(F)F)cc2OC(F)F)cc1)c1cccc(F)c1F
InChIInChI=1S/C20H10F7N3O/c1-28-15(13-3-2-4-14(21)18(13)22)9-11-5-7-12(8-6-11)30-17(31-19(23)24)10-16(29-30)20(25,26)27/h2-10,19H/b15-9-
InChIKeyRATMOOUAJRSQMQ-DHDCSXOGSA-N
XLogP6.19
TPSA31.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.31
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-1-[4-[(Z)-2-(2,3-difluorophenyl)-2-isocyanoethenyl]phenyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(difluoromethoxy)-1-[4-[(Z)-2-(2,3-difluorophenyl)-2-isocyanoethenyl]phenyl]-3-(trifluoromethyl)pyrazole (CID 18449045) is 5-(difluoromethoxy)-1-[4-[(Z)-2-(2,3-difluorophenyl)-2-isocyanoethenyl]phenyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(difluoromethoxy)-1-[4-[(Z)-2-(2,3-difluorophenyl)-2-isocyanoethenyl]phenyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(difluoromethoxy)-1-[4-[(Z)-2-(2,3-difluorophenyl)-2-isocyanoethenyl]phenyl]-3-(trifluoromethyl)pyrazole is [C-]#[N+]/C(=C\c1ccc(-n2nc(C(F)(F)F)cc2OC(F)F)cc1)c1cccc(F)c1F.
What is the InChIKey of 5-(difluoromethoxy)-1-[4-[(Z)-2-(2,3-difluorophenyl)-2-isocyanoethenyl]phenyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is RATMOOUAJRSQMQ-DHDCSXOGSA-N. The full InChI is InChI=1S/C20H10F7N3O/c1-28-15(13-3-2-4-14(21)18(13)22)9-11-5-7-12(8-6-11)30-17(31-19(23)24)10-16(29-30)20(25,26)27/h2-10,19H/b15-9-.
What are the key properties of 5-(difluoromethoxy)-1-[4-[(Z)-2-(2,3-difluorophenyl)-2-isocyanoethenyl]phenyl]-3-(trifluoromethyl)pyrazole?
5-(difluoromethoxy)-1-[4-[(Z)-2-(2,3-difluorophenyl)-2-isocyanoethenyl]phenyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 441.31 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-1-[4-[(Z)-2-(2,3-difluorophenyl)-2-isocyanoethenyl]phenyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 18449045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).