3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole

C23H21F2N3O3 — CID 58691554

IUPAC3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole
SMILESCn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2OCc2c(F)cccc2F)n1
InChIInChI=1S/C23H21F2N3O3/c1-23(2,3)11-10-15-13-27(4)26-22(15)17-12-16(28(29)30)8-9-21(17)31-14-18-19(24)6-5-7-20(18)25/h5-9,12-13H,14H2,1-4H3
InChIKeyLSTHVVLZOXAGEU-UHFFFAOYSA-N
MW425.44 g/mol
LogP5.25
Rot. Bonds5

About 3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole

3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole (PubChem CID 58691554) has the molecular formula C23H21F2N3O3 and a molecular weight of 425.44 g/mol. Its IUPAC name is 3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole.

Molecular Properties

Compound Name3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole
PubChem CID58691554
Molecular FormulaC23H21F2N3O3
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole
SMILESCn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2OCc2c(F)cccc2F)n1
InChIInChI=1S/C23H21F2N3O3/c1-23(2,3)11-10-15-13-27(4)26-22(15)17-12-16(28(29)30)8-9-21(17)31-14-18-19(24)6-5-7-20(18)25/h5-9,12-13H,14H2,1-4H3
InChIKeyLSTHVVLZOXAGEU-UHFFFAOYSA-N
XLogP5.25
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.44
LogP ≤ 55.25
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole?
The IUPAC name of 3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole (CID 58691554) is 3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole.
What is the SMILES notation for 3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole?
The canonical SMILES for 3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole is Cn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2OCc2c(F)cccc2F)n1.
What is the InChIKey of 3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole?
The InChIKey is LSTHVVLZOXAGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O3/c1-23(2,3)11-10-15-13-27(4)26-22(15)17-12-16(28(29)30)8-9-21(17)31-14-18-19(24)6-5-7-20(18)25/h5-9,12-13H,14H2,1-4H3.
What are the key properties of 3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole?
3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole has a molecular weight of 425.44 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole is sourced from PubChem (CID 58691554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).