5-chloro-1-cycloheptyl-4-nitro-3-(trifluoromethyl)pyrazole

C11H13ClF3N3O2 — CID 66023050

IUPAC5-chloro-1-cycloheptyl-4-nitro-3-(trifluoromethyl)pyrazole
SMILESO=[N+]([O-])c1c(C(F)(F)F)nn(C2CCCCCC2)c1Cl
InChIInChI=1S/C11H13ClF3N3O2/c12-10-8(18(19)20)9(11(13,14)15)16-17(10)7-5-3-1-2-4-6-7/h7H,1-6H2
InChIKeyRTYFFVXNOBWYOL-UHFFFAOYSA-N
MW311.69 g/mol
LogP4.36
Rot. Bonds2

About 5-chloro-1-cycloheptyl-4-nitro-3-(trifluoromethyl)pyrazole

5-chloro-1-cycloheptyl-4-nitro-3-(trifluoromethyl)pyrazole (PubChem CID 66023050) has the molecular formula C11H13ClF3N3O2 and a molecular weight of 311.69 g/mol. Its IUPAC name is 5-chloro-1-cycloheptyl-4-nitro-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-chloro-1-cycloheptyl-4-nitro-3-(trifluoromethyl)pyrazole
PubChem CID66023050
Molecular FormulaC11H13ClF3N3O2
Molecular Weight311.69 g/mol
Exact Mass311.06
IUPAC Name5-chloro-1-cycloheptyl-4-nitro-3-(trifluoromethyl)pyrazole
SMILESO=[N+]([O-])c1c(C(F)(F)F)nn(C2CCCCCC2)c1Cl
InChIInChI=1S/C11H13ClF3N3O2/c12-10-8(18(19)20)9(11(13,14)15)16-17(10)7-5-3-1-2-4-6-7/h7H,1-6H2
InChIKeyRTYFFVXNOBWYOL-UHFFFAOYSA-N
XLogP4.36
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 54.36
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

5-chloro-1-cyclohexyl-3-(difluoromethyl)-4-nitropyrazole
CID 66022228
5-chloro-1-cyclopentyl-3-(difluoromethyl)-4-nitropyrazole
CID 66020779
5-chloro-1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole
CID 66021181
1-cyclohexyl-4-nitro-3-(trifluoromethyl)pyrazole;methanol
CID 156823470
3-[5-chloro-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 66021959
1-cyclohexyl-3-methyl-4-nitropyrazole-5-carboxamide
CID 23024289
4-amino-2-cycloheptyl-6-methyl-5-nitropyridazin-3-one
CID 71470180
3-tert-butyl-5-chloro-1-cyclopentylpyrazole-4-sulfonyl chloride
CID 82918297
4-[5-chloro-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]-2,6-dimethylpyrimidine
CID 79826988
5-chloro-1-(4-fluoro-2-methylphenyl)-4-nitro-3-(trifluoromethyl)pyrazole
CID 66015918
5-chloro-1-cycloheptyl-3-methylpyrazole-4-carboxylic acid
CID 61273239
5-chloro-1-cycloheptyl-4-ethyl-3-methylpyrazole
CID 66023049

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-cycloheptyl-4-nitro-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-chloro-1-cycloheptyl-4-nitro-3-(trifluoromethyl)pyrazole (CID 66023050) is 5-chloro-1-cycloheptyl-4-nitro-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-chloro-1-cycloheptyl-4-nitro-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-chloro-1-cycloheptyl-4-nitro-3-(trifluoromethyl)pyrazole is O=[N+]([O-])c1c(C(F)(F)F)nn(C2CCCCCC2)c1Cl.
What is the InChIKey of 5-chloro-1-cycloheptyl-4-nitro-3-(trifluoromethyl)pyrazole?
The InChIKey is RTYFFVXNOBWYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N3O2/c12-10-8(18(19)20)9(11(13,14)15)16-17(10)7-5-3-1-2-4-6-7/h7H,1-6H2.
What are the key properties of 5-chloro-1-cycloheptyl-4-nitro-3-(trifluoromethyl)pyrazole?
5-chloro-1-cycloheptyl-4-nitro-3-(trifluoromethyl)pyrazole has a molecular weight of 311.69 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-cycloheptyl-4-nitro-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 66023050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).