5-methyl-3-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazole

C11H6F5N3O2 — CID 2060885

IUPAC5-methyl-3-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazole
SMILESCc1cc([N+](=O)[O-])nn1Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H6F5N3O2/c1-4-2-6(19(20)21)17-18(4)3-5-7(12)9(14)11(16)10(15)8(5)13/h2H,3H2,1H3
InChIKeyBOOUZYOQMASAGI-UHFFFAOYSA-N
MW307.18 g/mol
LogP2.84
Rot. Bonds3

About 5-methyl-3-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazole

5-methyl-3-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazole (PubChem CID 2060885) has the molecular formula C11H6F5N3O2 and a molecular weight of 307.18 g/mol. Its IUPAC name is 5-methyl-3-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazole.

Molecular Properties

Compound Name5-methyl-3-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazole
PubChem CID2060885
Molecular FormulaC11H6F5N3O2
Molecular Weight307.18 g/mol
Exact Mass307.04
IUPAC Name5-methyl-3-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazole
SMILESCc1cc([N+](=O)[O-])nn1Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H6F5N3O2/c1-4-2-6(19(20)21)17-18(4)3-5-7(12)9(14)11(16)10(15)8(5)13/h2H,3H2,1H3
InChIKeyBOOUZYOQMASAGI-UHFFFAOYSA-N
XLogP2.84
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazole?
The IUPAC name of 5-methyl-3-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazole (CID 2060885) is 5-methyl-3-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazole.
What is the SMILES notation for 5-methyl-3-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazole?
The canonical SMILES for 5-methyl-3-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazole is Cc1cc([N+](=O)[O-])nn1Cc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 5-methyl-3-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazole?
The InChIKey is BOOUZYOQMASAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F5N3O2/c1-4-2-6(19(20)21)17-18(4)3-5-7(12)9(14)11(16)10(15)8(5)13/h2H,3H2,1H3.
What are the key properties of 5-methyl-3-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazole?
5-methyl-3-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazole has a molecular weight of 307.18 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazole is sourced from PubChem (CID 2060885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).