4-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole

C21H20F3N3O3 — CID 58020322

IUPAC4-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCOc1ccc(Cc2c(C)nn(CC(F)(F)F)c2C)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H20F3N3O3/c1-13-18(14(2)26(25-13)12-21(22,23)24)9-15-7-8-20(30-3)19(10-15)16-5-4-6-17(11-16)27(28)29/h4-8,10-11H,9,12H2,1-3H3
InChIKeyICOFSNFHADYWFF-UHFFFAOYSA-N
MW419.40 g/mol
LogP5.24
Rot. Bonds6

About 4-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole

4-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 58020322) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 4-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name4-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID58020322
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name4-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCOc1ccc(Cc2c(C)nn(CC(F)(F)F)c2C)cc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H20F3N3O3/c1-13-18(14(2)26(25-13)12-21(22,23)24)9-15-7-8-20(30-3)19(10-15)16-5-4-6-17(11-16)27(28)29/h4-8,10-11H,9,12H2,1-3H3
InChIKeyICOFSNFHADYWFF-UHFFFAOYSA-N
XLogP5.24
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.40
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 4-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole (CID 58020322) is 4-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 4-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 4-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole is COc1ccc(Cc2c(C)nn(CC(F)(F)F)c2C)cc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is ICOFSNFHADYWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-13-18(14(2)26(25-13)12-21(22,23)24)9-15-7-8-20(30-3)19(10-15)16-5-4-6-17(11-16)27(28)29/h4-8,10-11H,9,12H2,1-3H3.
What are the key properties of 4-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole?
4-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 419.40 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 58020322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).