1-methyl-5-[4-(3-nitrophenyl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole

C16H9F8N5O2 — CID 118211081

IUPAC1-methyl-5-[4-(3-nitrophenyl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2cccc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C16H9F8N5O2/c1-27-13(11(15(19,20)21)12(26-27)14(17,18)16(22,23)24)28-7-9(6-25-28)8-3-2-4-10(5-8)29(30)31/h2-7H,1H3
InChIKeyPLCVKJZTPRLRQH-UHFFFAOYSA-N
MW455.27 g/mol
LogP4.85
Rot. Bonds4

About 1-methyl-5-[4-(3-nitrophenyl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole

1-methyl-5-[4-(3-nitrophenyl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole (PubChem CID 118211081) has the molecular formula C16H9F8N5O2 and a molecular weight of 455.27 g/mol. Its IUPAC name is 1-methyl-5-[4-(3-nitrophenyl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-5-[4-(3-nitrophenyl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
PubChem CID118211081
Molecular FormulaC16H9F8N5O2
Molecular Weight455.27 g/mol
Exact Mass455.06
IUPAC Name1-methyl-5-[4-(3-nitrophenyl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2cccc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C16H9F8N5O2/c1-27-13(11(15(19,20)21)12(26-27)14(17,18)16(22,23)24)28-7-9(6-25-28)8-3-2-4-10(5-8)29(30)31/h2-7H,1H3
InChIKeyPLCVKJZTPRLRQH-UHFFFAOYSA-N
XLogP4.85
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.27
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[4-(3-nitrophenyl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-5-[4-(3-nitrophenyl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole (CID 118211081) is 1-methyl-5-[4-(3-nitrophenyl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-5-[4-(3-nitrophenyl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-5-[4-(3-nitrophenyl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2cccc([N+](=O)[O-])c2)cn1.
What is the InChIKey of 1-methyl-5-[4-(3-nitrophenyl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The InChIKey is PLCVKJZTPRLRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F8N5O2/c1-27-13(11(15(19,20)21)12(26-27)14(17,18)16(22,23)24)28-7-9(6-25-28)8-3-2-4-10(5-8)29(30)31/h2-7H,1H3.
What are the key properties of 1-methyl-5-[4-(3-nitrophenyl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
1-methyl-5-[4-(3-nitrophenyl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole has a molecular weight of 455.27 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[4-(3-nitrophenyl)pyrazol-1-yl]-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 118211081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).