5-chloro-1-heptyl-3-(trifluoromethyl)pyrazole

C11H16ClF3N2 — CID 12061632

IUPAC5-chloro-1-heptyl-3-(trifluoromethyl)pyrazole
SMILESCCCCCCCn1nc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H16ClF3N2/c1-2-3-4-5-6-7-17-10(12)8-9(16-17)11(13,14)15/h8H,2-7H2,1H3
InChIKeyLGJRSHUOJUMDPB-UHFFFAOYSA-N
MW268.71 g/mol
LogP4.53
Rot. Bonds6

About 5-chloro-1-heptyl-3-(trifluoromethyl)pyrazole

5-chloro-1-heptyl-3-(trifluoromethyl)pyrazole (PubChem CID 12061632) has the molecular formula C11H16ClF3N2 and a molecular weight of 268.71 g/mol. Its IUPAC name is 5-chloro-1-heptyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-chloro-1-heptyl-3-(trifluoromethyl)pyrazole
PubChem CID12061632
Molecular FormulaC11H16ClF3N2
Molecular Weight268.71 g/mol
Exact Mass268.10
IUPAC Name5-chloro-1-heptyl-3-(trifluoromethyl)pyrazole
SMILESCCCCCCCn1nc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H16ClF3N2/c1-2-3-4-5-6-7-17-10(12)8-9(16-17)11(13,14)15/h8H,2-7H2,1H3
InChIKeyLGJRSHUOJUMDPB-UHFFFAOYSA-N
XLogP4.53
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.71
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-heptyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-chloro-1-heptyl-3-(trifluoromethyl)pyrazole (CID 12061632) is 5-chloro-1-heptyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-chloro-1-heptyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-chloro-1-heptyl-3-(trifluoromethyl)pyrazole is CCCCCCCn1nc(C(F)(F)F)cc1Cl.
What is the InChIKey of 5-chloro-1-heptyl-3-(trifluoromethyl)pyrazole?
The InChIKey is LGJRSHUOJUMDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClF3N2/c1-2-3-4-5-6-7-17-10(12)8-9(16-17)11(13,14)15/h8H,2-7H2,1H3.
What are the key properties of 5-chloro-1-heptyl-3-(trifluoromethyl)pyrazole?
5-chloro-1-heptyl-3-(trifluoromethyl)pyrazole has a molecular weight of 268.71 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-heptyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 12061632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).