1-[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-[[5-methyl-1-(trifluoromethyl)cyclopent-2-en-1-yl]methyl]pyrazol-3-yl]-N-methylmethanamine

C20H26F3N3O — CID 138482812

IUPAC1-[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-[[5-methyl-1-(trifluoromethyl)cyclopent-2-en-1-yl]methyl]pyrazol-3-yl]-N-methylmethanamine
SMILESC=C/C=C(\C=C)COc1cc(CNC)nn1CC1(C(F)(F)F)C=CCC1C
InChIInChI=1S/C20H26F3N3O/c1-5-8-16(6-2)13-27-18-11-17(12-24-4)25-26(18)14-19(20(21,22)23)10-7-9-15(19)3/h5-8,10-11,15,24H,1-2,9,12-14H2,3-4H3/b16-8+
InChIKeyDSHBJZTUCBHAJC-LZYBPNLTSA-N
MW381.44 g/mol
LogP4.42
Rot. Bonds9

About 1-[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-[[5-methyl-1-(trifluoromethyl)cyclopent-2-en-1-yl]methyl]pyrazol-3-yl]-N-methylmethanamine

1-[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-[[5-methyl-1-(trifluoromethyl)cyclopent-2-en-1-yl]methyl]pyrazol-3-yl]-N-methylmethanamine (PubChem CID 138482812) has the molecular formula C20H26F3N3O and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-[[5-methyl-1-(trifluoromethyl)cyclopent-2-en-1-yl]methyl]pyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-[[5-methyl-1-(trifluoromethyl)cyclopent-2-en-1-yl]methyl]pyrazol-3-yl]-N-methylmethanamine
PubChem CID138482812
Molecular FormulaC20H26F3N3O
Molecular Weight381.44 g/mol
Exact Mass381.20
IUPAC Name1-[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-[[5-methyl-1-(trifluoromethyl)cyclopent-2-en-1-yl]methyl]pyrazol-3-yl]-N-methylmethanamine
SMILESC=C/C=C(\C=C)COc1cc(CNC)nn1CC1(C(F)(F)F)C=CCC1C
InChIInChI=1S/C20H26F3N3O/c1-5-8-16(6-2)13-27-18-11-17(12-24-4)25-26(18)14-19(20(21,22)23)10-7-9-15(19)3/h5-8,10-11,15,24H,1-2,9,12-14H2,3-4H3/b16-8+
InChIKeyDSHBJZTUCBHAJC-LZYBPNLTSA-N
XLogP4.42
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-[[5-methyl-1-(trifluoromethyl)cyclopent-2-en-1-yl]methyl]pyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-[[5-methyl-1-(trifluoromethyl)cyclopent-2-en-1-yl]methyl]pyrazol-3-yl]-N-methylmethanamine (CID 138482812) is 1-[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-[[5-methyl-1-(trifluoromethyl)cyclopent-2-en-1-yl]methyl]pyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-[[5-methyl-1-(trifluoromethyl)cyclopent-2-en-1-yl]methyl]pyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-[[5-methyl-1-(trifluoromethyl)cyclopent-2-en-1-yl]methyl]pyrazol-3-yl]-N-methylmethanamine is C=C/C=C(\C=C)COc1cc(CNC)nn1CC1(C(F)(F)F)C=CCC1C.
What is the InChIKey of 1-[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-[[5-methyl-1-(trifluoromethyl)cyclopent-2-en-1-yl]methyl]pyrazol-3-yl]-N-methylmethanamine?
The InChIKey is DSHBJZTUCBHAJC-LZYBPNLTSA-N. The full InChI is InChI=1S/C20H26F3N3O/c1-5-8-16(6-2)13-27-18-11-17(12-24-4)25-26(18)14-19(20(21,22)23)10-7-9-15(19)3/h5-8,10-11,15,24H,1-2,9,12-14H2,3-4H3/b16-8+.
What are the key properties of 1-[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-[[5-methyl-1-(trifluoromethyl)cyclopent-2-en-1-yl]methyl]pyrazol-3-yl]-N-methylmethanamine?
1-[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-[[5-methyl-1-(trifluoromethyl)cyclopent-2-en-1-yl]methyl]pyrazol-3-yl]-N-methylmethanamine has a molecular weight of 381.44 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-1-[[5-methyl-1-(trifluoromethyl)cyclopent-2-en-1-yl]methyl]pyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 138482812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).