4-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazole

C25H25F3N2 — CID 143747473

IUPAC4-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazole
SMILESC=Cc1ccc(-c2cnn(CCCCc3ccc(C(F)(F)F)cc3)c2)cc1/C=C\C
InChIInChI=1S/C25H25F3N2/c1-3-7-21-16-22(12-11-20(21)4-2)23-17-29-30(18-23)15-6-5-8-19-9-13-24(14-10-19)25(26,27)28/h3-4,7,9-14,16-18H,2,5-6,8,15H2,1H3/b7-3-
InChIKeySMQRXSNESSNPQE-CLTKARDFSA-N
MW410.48 g/mol
LogP7.27
Rot. Bonds8

About 4-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazole

4-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazole (PubChem CID 143747473) has the molecular formula C25H25F3N2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 4-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazole.

Molecular Properties

Compound Name4-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazole
PubChem CID143747473
Molecular FormulaC25H25F3N2
Molecular Weight410.48 g/mol
Exact Mass410.20
IUPAC Name4-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazole
SMILESC=Cc1ccc(-c2cnn(CCCCc3ccc(C(F)(F)F)cc3)c2)cc1/C=C\C
InChIInChI=1S/C25H25F3N2/c1-3-7-21-16-22(12-11-20(21)4-2)23-17-29-30(18-23)15-6-5-8-19-9-13-24(14-10-19)25(26,27)28/h3-4,7,9-14,16-18H,2,5-6,8,15H2,1H3/b7-3-
InChIKeySMQRXSNESSNPQE-CLTKARDFSA-N
XLogP7.27
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 57.27
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 4-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazole?
The IUPAC name of 4-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazole (CID 143747473) is 4-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazole.
What is the SMILES notation for 4-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazole?
The canonical SMILES for 4-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazole is C=Cc1ccc(-c2cnn(CCCCc3ccc(C(F)(F)F)cc3)c2)cc1/C=C\C.
What is the InChIKey of 4-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazole?
The InChIKey is SMQRXSNESSNPQE-CLTKARDFSA-N. The full InChI is InChI=1S/C25H25F3N2/c1-3-7-21-16-22(12-11-20(21)4-2)23-17-29-30(18-23)15-6-5-8-19-9-13-24(14-10-19)25(26,27)28/h3-4,7,9-14,16-18H,2,5-6,8,15H2,1H3/b7-3-.
What are the key properties of 4-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazole?
4-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazole has a molecular weight of 410.48 g/mol, XLogP of 7.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]pyrazole is sourced from PubChem (CID 143747473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).