4-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2,6-dimethylpyrimidine

C10H7ClF3N5O2 — CID 79826988

IUPAC4-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2,6-dimethylpyrimidine
SMILESCc1cc(-n2nc(C(F)(F)F)c([N+](=O)[O-])c2Cl)nc(C)n1
InChIInChI=1S/C10H7ClF3N5O2/c1-4-3-6(16-5(2)15-4)18-9(11)7(19(20)21)8(17-18)10(12,13)14/h3H,1-2H3
InChIKeyZVVWTHKYJIEGKZ-UHFFFAOYSA-N
MW321.65 g/mol
LogP2.86
Rot. Bonds2

About 4-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2,6-dimethylpyrimidine

4-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2,6-dimethylpyrimidine (PubChem CID 79826988) has the molecular formula C10H7ClF3N5O2 and a molecular weight of 321.65 g/mol. Its IUPAC name is 4-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2,6-dimethylpyrimidine.

Molecular Properties

Compound Name4-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2,6-dimethylpyrimidine
PubChem CID79826988
Molecular FormulaC10H7ClF3N5O2
Molecular Weight321.65 g/mol
Exact Mass321.02
IUPAC Name4-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2,6-dimethylpyrimidine
SMILESCc1cc(-n2nc(C(F)(F)F)c([N+](=O)[O-])c2Cl)nc(C)n1
InChIInChI=1S/C10H7ClF3N5O2/c1-4-3-6(16-5(2)15-4)18-9(11)7(19(20)21)8(17-18)10(12,13)14/h3H,1-2H3
InChIKeyZVVWTHKYJIEGKZ-UHFFFAOYSA-N
XLogP2.86
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.65
LogP ≤ 52.86
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2,6-dimethylpyrimidine?
The IUPAC name of 4-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2,6-dimethylpyrimidine (CID 79826988) is 4-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2,6-dimethylpyrimidine.
What is the SMILES notation for 4-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2,6-dimethylpyrimidine?
The canonical SMILES for 4-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2,6-dimethylpyrimidine is Cc1cc(-n2nc(C(F)(F)F)c([N+](=O)[O-])c2Cl)nc(C)n1.
What is the InChIKey of 4-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2,6-dimethylpyrimidine?
The InChIKey is ZVVWTHKYJIEGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N5O2/c1-4-3-6(16-5(2)15-4)18-9(11)7(19(20)21)8(17-18)10(12,13)14/h3H,1-2H3.
What are the key properties of 4-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2,6-dimethylpyrimidine?
4-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2,6-dimethylpyrimidine has a molecular weight of 321.65 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2,6-dimethylpyrimidine is sourced from PubChem (CID 79826988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).