1-methyl-4-nitro-3,5-bis(trifluoromethyl)pyrazole

C6H3F6N3O2 — CID 142305324

IUPAC1-methyl-4-nitro-3,5-bis(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)c([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C6H3F6N3O2/c1-14-4(6(10,11)12)2(15(16)17)3(13-14)5(7,8)9/h1H3
InChIKeyOGEKEMWTJVPOPS-UHFFFAOYSA-N
MW263.10 g/mol
LogP2.37
Rot. Bonds1

About 1-methyl-4-nitro-3,5-bis(trifluoromethyl)pyrazole

1-methyl-4-nitro-3,5-bis(trifluoromethyl)pyrazole (PubChem CID 142305324) has the molecular formula C6H3F6N3O2 and a molecular weight of 263.10 g/mol. Its IUPAC name is 1-methyl-4-nitro-3,5-bis(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-4-nitro-3,5-bis(trifluoromethyl)pyrazole
PubChem CID142305324
Molecular FormulaC6H3F6N3O2
Molecular Weight263.10 g/mol
Exact Mass263.01
IUPAC Name1-methyl-4-nitro-3,5-bis(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)c([N+](=O)[O-])c1C(F)(F)F
InChIInChI=1S/C6H3F6N3O2/c1-14-4(6(10,11)12)2(15(16)17)3(13-14)5(7,8)9/h1H3
InChIKeyOGEKEMWTJVPOPS-UHFFFAOYSA-N
XLogP2.37
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.10
LogP ≤ 52.37
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-3,5-bis(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-4-nitro-3,5-bis(trifluoromethyl)pyrazole (CID 142305324) is 1-methyl-4-nitro-3,5-bis(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-4-nitro-3,5-bis(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-4-nitro-3,5-bis(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)F)c([N+](=O)[O-])c1C(F)(F)F.
What is the InChIKey of 1-methyl-4-nitro-3,5-bis(trifluoromethyl)pyrazole?
The InChIKey is OGEKEMWTJVPOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F6N3O2/c1-14-4(6(10,11)12)2(15(16)17)3(13-14)5(7,8)9/h1H3.
What are the key properties of 1-methyl-4-nitro-3,5-bis(trifluoromethyl)pyrazole?
1-methyl-4-nitro-3,5-bis(trifluoromethyl)pyrazole has a molecular weight of 263.10 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-3,5-bis(trifluoromethyl)pyrazole is sourced from PubChem (CID 142305324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).