(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-1-[2-(2,2,2-trifluoroethyl)pyrazolidin-1-yl]prop-2-en-1-one

C18H20F3N5O — CID 157358000

IUPAC(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-1-[2-(2,2,2-trifluoroethyl)pyrazolidin-1-yl]prop-2-en-1-one
SMILESCc1cc(C)cc(-c2ncn(/C=C\C(=O)N3CCCN3CC(F)(F)F)n2)c1
InChIInChI=1S/C18H20F3N5O/c1-13-8-14(2)10-15(9-13)17-22-12-24(23-17)7-4-16(27)26-6-3-5-25(26)11-18(19,20)21/h4,7-10,12H,3,5-6,11H2,1-2H3/b7-4-
InChIKeyPECKSUNCNQXQQR-DAXSKMNVSA-N
MW379.39 g/mol
LogP3.04
Rot. Bonds4

About (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-1-[2-(2,2,2-trifluoroethyl)pyrazolidin-1-yl]prop-2-en-1-one

(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-1-[2-(2,2,2-trifluoroethyl)pyrazolidin-1-yl]prop-2-en-1-one (PubChem CID 157358000) has the molecular formula C18H20F3N5O and a molecular weight of 379.39 g/mol. Its IUPAC name is (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-1-[2-(2,2,2-trifluoroethyl)pyrazolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-1-[2-(2,2,2-trifluoroethyl)pyrazolidin-1-yl]prop-2-en-1-one
PubChem CID157358000
Molecular FormulaC18H20F3N5O
Molecular Weight379.39 g/mol
Exact Mass379.16
IUPAC Name(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-1-[2-(2,2,2-trifluoroethyl)pyrazolidin-1-yl]prop-2-en-1-one
SMILESCc1cc(C)cc(-c2ncn(/C=C\C(=O)N3CCCN3CC(F)(F)F)n2)c1
InChIInChI=1S/C18H20F3N5O/c1-13-8-14(2)10-15(9-13)17-22-12-24(23-17)7-4-16(27)26-6-3-5-25(26)11-18(19,20)21/h4,7-10,12H,3,5-6,11H2,1-2H3/b7-4-
InChIKeyPECKSUNCNQXQQR-DAXSKMNVSA-N
XLogP3.04
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-1-[2-(2,2,2-trifluoroethyl)pyrazolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-1-[2-(2,2,2-trifluoroethyl)pyrazolidin-1-yl]prop-2-en-1-one (CID 157358000) is (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-1-[2-(2,2,2-trifluoroethyl)pyrazolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-1-[2-(2,2,2-trifluoroethyl)pyrazolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-1-[2-(2,2,2-trifluoroethyl)pyrazolidin-1-yl]prop-2-en-1-one is Cc1cc(C)cc(-c2ncn(/C=C\C(=O)N3CCCN3CC(F)(F)F)n2)c1.
What is the InChIKey of (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-1-[2-(2,2,2-trifluoroethyl)pyrazolidin-1-yl]prop-2-en-1-one?
The InChIKey is PECKSUNCNQXQQR-DAXSKMNVSA-N. The full InChI is InChI=1S/C18H20F3N5O/c1-13-8-14(2)10-15(9-13)17-22-12-24(23-17)7-4-16(27)26-6-3-5-25(26)11-18(19,20)21/h4,7-10,12H,3,5-6,11H2,1-2H3/b7-4-.
What are the key properties of (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-1-[2-(2,2,2-trifluoroethyl)pyrazolidin-1-yl]prop-2-en-1-one?
(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-1-[2-(2,2,2-trifluoroethyl)pyrazolidin-1-yl]prop-2-en-1-one has a molecular weight of 379.39 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-1-[2-(2,2,2-trifluoroethyl)pyrazolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157358000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).