4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1H-pyrazole

C14H12F3N3O3 — CID 163381491

IUPAC4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1H-pyrazole
SMILESO=[N+]([O-])c1ccc(OC2CCC2)c(C(F)(F)F)c1-c1cn[nH]c1
InChIInChI=1S/C14H12F3N3O3/c15-14(16,17)13-11(23-9-2-1-3-9)5-4-10(20(21)22)12(13)8-6-18-19-7-8/h4-7,9H,1-3H2,(H,18,19)
InChIKeyPWKKZOAQTLQCBI-UHFFFAOYSA-N
MW327.26 g/mol
LogP3.93
Rot. Bonds4

About 4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1H-pyrazole

4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1H-pyrazole (PubChem CID 163381491) has the molecular formula C14H12F3N3O3 and a molecular weight of 327.26 g/mol. Its IUPAC name is 4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1H-pyrazole.

Molecular Properties

Compound Name4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1H-pyrazole
PubChem CID163381491
Molecular FormulaC14H12F3N3O3
Molecular Weight327.26 g/mol
Exact Mass327.08
IUPAC Name4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1H-pyrazole
SMILESO=[N+]([O-])c1ccc(OC2CCC2)c(C(F)(F)F)c1-c1cn[nH]c1
InChIInChI=1S/C14H12F3N3O3/c15-14(16,17)13-11(23-9-2-1-3-9)5-4-10(20(21)22)12(13)8-6-18-19-7-8/h4-7,9H,1-3H2,(H,18,19)
InChIKeyPWKKZOAQTLQCBI-UHFFFAOYSA-N
XLogP3.93
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[[4-(trifluoromethyl)-1H-indazol-5-yl]oxy]cyclohexan-1-amine
CID 18447272
4-[3-Cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1-(oxan-2-yl)pyrazole
CID 163381541
5-[3-nitro-2-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole
CID 163387721
5-[3-nitro-2-(1,2,2-trifluoroethoxy)phenyl]-1H-pyrazole
CID 175427891
5-[3-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole
CID 61394826
5-(2-methoxy-5-nitrophenyl)-1H-pyrazole
CID 2819980
4-methyl-5-[3-(2-nitropropan-2-yl)cyclohexyl]oxy-1H-indazole
CID 22933630
4-methyl-5-(4-nitrophenoxy)-1H-indazole
CID 22933895
5-[[2-(2-bromoethoxy)-5-nitrophenyl]methyl]-1H-pyrazole
CID 66928059
4-methyl-5-[(1R,3R)-3-(2-nitropropan-2-yl)cyclohexyl]oxy-1H-indazole
CID 69430738
4-methyl-5-[(1S,3S)-3-(2-nitropropan-2-yl)cyclohexyl]oxy-1H-indazole
CID 69430739
5-(3-methoxyphenyl)-4-(3-nitrophenyl)-1H-pyrazole
CID 69677574

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1H-pyrazole?
The IUPAC name of 4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1H-pyrazole (CID 163381491) is 4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1H-pyrazole.
What is the SMILES notation for 4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1H-pyrazole?
The canonical SMILES for 4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1H-pyrazole is O=[N+]([O-])c1ccc(OC2CCC2)c(C(F)(F)F)c1-c1cn[nH]c1.
What is the InChIKey of 4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1H-pyrazole?
The InChIKey is PWKKZOAQTLQCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3/c15-14(16,17)13-11(23-9-2-1-3-9)5-4-10(20(21)22)12(13)8-6-18-19-7-8/h4-7,9H,1-3H2,(H,18,19).
What are the key properties of 4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1H-pyrazole?
4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1H-pyrazole has a molecular weight of 327.26 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyclobutyloxy-6-nitro-2-(trifluoromethyl)phenyl]-1H-pyrazole is sourced from PubChem (CID 163381491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).