1-[(3-methyl-4-nitrophenyl)methyl]-4-(1,1,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)pyrazole

C15H11F8N3O2 — CID 86617139

IUPAC1-[(3-methyl-4-nitrophenyl)methyl]-4-(1,1,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)pyrazole
SMILESCc1cc(Cn2cc(C(F)(F)CC(F)(F)F)c(C(F)(F)F)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H11F8N3O2/c1-8-4-9(2-3-11(8)26(27)28)5-25-6-10(12(24-25)15(21,22)23)13(16,17)7-14(18,19)20/h2-4,6H,5,7H2,1H3
InChIKeyKDSFNSNGBSJWRH-UHFFFAOYSA-N
MW417.26 g/mol
LogP5.21
Rot. Bonds5

About 1-[(3-methyl-4-nitrophenyl)methyl]-4-(1,1,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)pyrazole

1-[(3-methyl-4-nitrophenyl)methyl]-4-(1,1,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)pyrazole (PubChem CID 86617139) has the molecular formula C15H11F8N3O2 and a molecular weight of 417.26 g/mol. Its IUPAC name is 1-[(3-methyl-4-nitrophenyl)methyl]-4-(1,1,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[(3-methyl-4-nitrophenyl)methyl]-4-(1,1,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)pyrazole
PubChem CID86617139
Molecular FormulaC15H11F8N3O2
Molecular Weight417.26 g/mol
Exact Mass417.07
IUPAC Name1-[(3-methyl-4-nitrophenyl)methyl]-4-(1,1,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)pyrazole
SMILESCc1cc(Cn2cc(C(F)(F)CC(F)(F)F)c(C(F)(F)F)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H11F8N3O2/c1-8-4-9(2-3-11(8)26(27)28)5-25-6-10(12(24-25)15(21,22)23)13(16,17)7-14(18,19)20/h2-4,6H,5,7H2,1H3
InChIKeyKDSFNSNGBSJWRH-UHFFFAOYSA-N
XLogP5.21
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.26
LogP ≤ 55.21
H-Bond Donors ≤ 50
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

2,2,2-trifluoro-1-[1-[(3-methyl-4-nitrophenyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]ethanone
CID 58370523
1-[(4-fluorophenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole
CID 118678553
1-[(4-methoxyphenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole
CID 118678592
2-[(3-methyl-4-nitrophenyl)methyl]-5-(trifluoromethyl)-1H-pyrazole-3-thione
CID 67178203
1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethylsulfanyl)pyrazole
CID 86656135
5-[(3-methyl-4-nitrophenyl)methyl]-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 87299242
1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole
CID 97182144
1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-thiophen-2-yl-1,2,4-triazole
CID 87346475
1-[(4-fluorophenyl)methyl]-3-methyl-4-nitropyrazole
CID 75500187
1-[(2-fluorophenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole
CID 86815511
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-(3-methyl-4-nitrophenyl)ethanone
CID 86656110

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-4-nitrophenyl)methyl]-4-(1,1,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[(3-methyl-4-nitrophenyl)methyl]-4-(1,1,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)pyrazole (CID 86617139) is 1-[(3-methyl-4-nitrophenyl)methyl]-4-(1,1,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[(3-methyl-4-nitrophenyl)methyl]-4-(1,1,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[(3-methyl-4-nitrophenyl)methyl]-4-(1,1,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)pyrazole is Cc1cc(Cn2cc(C(F)(F)CC(F)(F)F)c(C(F)(F)F)n2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[(3-methyl-4-nitrophenyl)methyl]-4-(1,1,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is KDSFNSNGBSJWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F8N3O2/c1-8-4-9(2-3-11(8)26(27)28)5-25-6-10(12(24-25)15(21,22)23)13(16,17)7-14(18,19)20/h2-4,6H,5,7H2,1H3.
What are the key properties of 1-[(3-methyl-4-nitrophenyl)methyl]-4-(1,1,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)pyrazole?
1-[(3-methyl-4-nitrophenyl)methyl]-4-(1,1,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 417.26 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-4-nitrophenyl)methyl]-4-(1,1,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 86617139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).