5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole

C17H14ClF3N4 — CID 139332829

IUPAC5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole
SMILESC=Cc1cc(-c2cnn(-c3c(C(F)(F)F)c(C)nn3C)c2)ccc1Cl
InChIInChI=1S/C17H14ClF3N4/c1-4-11-7-12(5-6-14(11)18)13-8-22-25(9-13)16-15(17(19,20)21)10(2)23-24(16)3/h4-9H,1H2,2-3H3
InChIKeyMPCUBHIQSRISCG-UHFFFAOYSA-N
MW366.77 g/mol
LogP4.90
Rot. Bonds3

About 5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole

5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole (PubChem CID 139332829) has the molecular formula C17H14ClF3N4 and a molecular weight of 366.77 g/mol. Its IUPAC name is 5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole
PubChem CID139332829
Molecular FormulaC17H14ClF3N4
Molecular Weight366.77 g/mol
Exact Mass366.09
IUPAC Name5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole
SMILESC=Cc1cc(-c2cnn(-c3c(C(F)(F)F)c(C)nn3C)c2)ccc1Cl
InChIInChI=1S/C17H14ClF3N4/c1-4-11-7-12(5-6-14(11)18)13-8-22-25(9-13)16-15(17(19,20)21)10(2)23-24(16)3/h4-9H,1H2,2-3H3
InChIKeyMPCUBHIQSRISCG-UHFFFAOYSA-N
XLogP4.90
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.77
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole?
The IUPAC name of 5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole (CID 139332829) is 5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole is C=Cc1cc(-c2cnn(-c3c(C(F)(F)F)c(C)nn3C)c2)ccc1Cl.
What is the InChIKey of 5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole?
The InChIKey is MPCUBHIQSRISCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4/c1-4-11-7-12(5-6-14(11)18)13-8-22-25(9-13)16-15(17(19,20)21)10(2)23-24(16)3/h4-9H,1H2,2-3H3.
What are the key properties of 5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole?
5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole has a molecular weight of 366.77 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chloro-3-ethenylphenyl)pyrazol-1-yl]-1,3-dimethyl-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 139332829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).