4-chloro-1-methyl-3-(5-nitrohex-1-en-2-yloxy)-5-(trifluoromethyl)pyrazole

C11H13ClF3N3O3 — CID 22159839

IUPAC4-chloro-1-methyl-3-(5-nitrohex-1-en-2-yloxy)-5-(trifluoromethyl)pyrazole
SMILESC=C(CCC(C)[N+](=O)[O-])Oc1nn(C)c(C(F)(F)F)c1Cl
InChIInChI=1S/C11H13ClF3N3O3/c1-6(18(19)20)4-5-7(2)21-10-8(12)9(11(13,14)15)17(3)16-10/h6H,2,4-5H2,1,3H3
InChIKeyNSEJNCKWZWRHER-UHFFFAOYSA-N
MW327.69 g/mol
LogP3.43
Rot. Bonds6

About 4-chloro-1-methyl-3-(5-nitrohex-1-en-2-yloxy)-5-(trifluoromethyl)pyrazole

4-chloro-1-methyl-3-(5-nitrohex-1-en-2-yloxy)-5-(trifluoromethyl)pyrazole (PubChem CID 22159839) has the molecular formula C11H13ClF3N3O3 and a molecular weight of 327.69 g/mol. Its IUPAC name is 4-chloro-1-methyl-3-(5-nitrohex-1-en-2-yloxy)-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-chloro-1-methyl-3-(5-nitrohex-1-en-2-yloxy)-5-(trifluoromethyl)pyrazole
PubChem CID22159839
Molecular FormulaC11H13ClF3N3O3
Molecular Weight327.69 g/mol
Exact Mass327.06
IUPAC Name4-chloro-1-methyl-3-(5-nitrohex-1-en-2-yloxy)-5-(trifluoromethyl)pyrazole
SMILESC=C(CCC(C)[N+](=O)[O-])Oc1nn(C)c(C(F)(F)F)c1Cl
InChIInChI=1S/C11H13ClF3N3O3/c1-6(18(19)20)4-5-7(2)21-10-8(12)9(11(13,14)15)17(3)16-10/h6H,2,4-5H2,1,3H3
InChIKeyNSEJNCKWZWRHER-UHFFFAOYSA-N
XLogP3.43
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.69
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chloro-1-methyl-3-(5-nitrohex-1-en-2-yloxy)-5-(trifluoromethyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-3-(5-nitrohex-1-en-2-yloxy)-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-chloro-1-methyl-3-(5-nitrohex-1-en-2-yloxy)-5-(trifluoromethyl)pyrazole (CID 22159839) is 4-chloro-1-methyl-3-(5-nitrohex-1-en-2-yloxy)-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-chloro-1-methyl-3-(5-nitrohex-1-en-2-yloxy)-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-chloro-1-methyl-3-(5-nitrohex-1-en-2-yloxy)-5-(trifluoromethyl)pyrazole is C=C(CCC(C)[N+](=O)[O-])Oc1nn(C)c(C(F)(F)F)c1Cl.
What is the InChIKey of 4-chloro-1-methyl-3-(5-nitrohex-1-en-2-yloxy)-5-(trifluoromethyl)pyrazole?
The InChIKey is NSEJNCKWZWRHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N3O3/c1-6(18(19)20)4-5-7(2)21-10-8(12)9(11(13,14)15)17(3)16-10/h6H,2,4-5H2,1,3H3.
What are the key properties of 4-chloro-1-methyl-3-(5-nitrohex-1-en-2-yloxy)-5-(trifluoromethyl)pyrazole?
4-chloro-1-methyl-3-(5-nitrohex-1-en-2-yloxy)-5-(trifluoromethyl)pyrazole has a molecular weight of 327.69 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-3-(5-nitrohex-1-en-2-yloxy)-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 22159839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).