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

C21H21F2N3O3 — CID 71110601

IUPAC4-tert-butyl-3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-1-methylpyrazole
SMILESCn1cc(C(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2OCc2c(F)cccc2F)n1
InChIInChI=1S/C21H21F2N3O3/c1-21(2,3)16-11-25(4)24-20(16)14-10-13(26(27)28)8-9-19(14)29-12-15-17(22)6-5-7-18(15)23/h5-11H,12H2,1-4H3
InChIKeyIUZCJPAFEWSJFA-UHFFFAOYSA-N
MW401.41 g/mol
LogP5.15
Rot. Bonds5

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

4-tert-butyl-3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-1-methylpyrazole (PubChem CID 71110601) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is 4-tert-butyl-3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-tert-butyl-3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-1-methylpyrazole
PubChem CID71110601
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Name4-tert-butyl-3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-1-methylpyrazole
SMILESCn1cc(C(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2OCc2c(F)cccc2F)n1
InChIInChI=1S/C21H21F2N3O3/c1-21(2,3)16-11-25(4)24-20(16)14-10-13(26(27)28)8-9-19(14)29-12-15-17(22)6-5-7-18(15)23/h5-11H,12H2,1-4H3
InChIKeyIUZCJPAFEWSJFA-UHFFFAOYSA-N
XLogP5.15
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.41
LogP ≤ 55.15
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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Related Compounds

2-(3-{2-[(4-fluorobenzyl)oxy]phenyl}-1H-pyrazol-1-yl)-1-ethanol
CID 1485523
5-(3-(2-(4-fluoro-2-methylphenoxy) ethoxy)phenyl)-1-methyl-1H-pyrazole
CID 138471374
1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(2-methylpyrazol-3-yl)methanimine
CID 122177273
1-(2,4-Difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(4-fluoro-1-methylpyrazol-5-yl)phenyl]urea
CID 11430768
5-(2-methoxy-5-nitro-phenyl)-1-methyl-3-trifluoromethyl-1H-pyrazole
CID 23139423
4-Fluoro-5-(2-methoxy-5-nitro-phenyl)-1-methyl-1H-pyrazole
CID 23139430
1-(3,4-Difluoro-phenyl)-3-[4-(3-dimethylamino-propoxy)-3-(2-methyl-2H-pyrazol-3-yl)-phenyl]urea
CID 23139509
1-[4-[3-(Dimethylamino)propoxy]-3-(4-fluoro-1-methylpyrazol-5-yl)phenyl]-3-(4-fluorophenyl)urea
CID 23139529
1-(2,4-Difluoro-phenyl)3-[4-(3-dimethylamino-propoxy)3-(2-methyl-2H-pyrazol-3-yl)-phenyl]-urea
CID 23139552
4-[[4-Methoxy-3-(3-nitrophenyl)phenyl]methyl]-3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 58020322
5-[4-(2-Fluoro-4-nitrophenoxy)biphenyl-3-yl]-1-methyl-1H-pyrazole
CID 58042274
3-Fluoro-4-{[3-(1-methyl-1H-pyrazol-5-yl)biphenyl-4-yl]oxy}aniline
CID 58042349

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-1-methylpyrazole?
The IUPAC name of 4-tert-butyl-3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-1-methylpyrazole (CID 71110601) is 4-tert-butyl-3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-1-methylpyrazole.
What is the SMILES notation for 4-tert-butyl-3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-1-methylpyrazole?
The canonical SMILES for 4-tert-butyl-3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-1-methylpyrazole is Cn1cc(C(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2OCc2c(F)cccc2F)n1.
What is the InChIKey of 4-tert-butyl-3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-1-methylpyrazole?
The InChIKey is IUZCJPAFEWSJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c1-21(2,3)16-11-25(4)24-20(16)14-10-13(26(27)28)8-9-19(14)29-12-15-17(22)6-5-7-18(15)23/h5-11H,12H2,1-4H3.
What are the key properties of 4-tert-butyl-3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-1-methylpyrazole?
4-tert-butyl-3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-1-methylpyrazole has a molecular weight of 401.41 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[2-[(2,6-difluorophenyl)methoxy]-5-nitrophenyl]-1-methylpyrazole is sourced from PubChem (CID 71110601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).