(1,3-dimethyl-5-prop-2-enoxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone

C18H16F3N5O2 — CID 54316534

IUPAC(1,3-dimethyl-5-prop-2-enoxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone
SMILESC=CCOc1c(C(=O)c2ccc(-n3cncn3)cc2C(F)(F)F)c(C)nn1C
InChIInChI=1S/C18H16F3N5O2/c1-4-7-28-17-15(11(2)24-25(17)3)16(27)13-6-5-12(26-10-22-9-23-26)8-14(13)18(19,20)21/h4-6,8-10H,1,7H2,2-3H3
InChIKeySOPAPXHAUBFAJC-UHFFFAOYSA-N
MW391.35 g/mol
LogP3.12
Rot. Bonds6

About (1,3-dimethyl-5-prop-2-enoxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone

(1,3-dimethyl-5-prop-2-enoxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone (PubChem CID 54316534) has the molecular formula C18H16F3N5O2 and a molecular weight of 391.35 g/mol. Its IUPAC name is (1,3-dimethyl-5-prop-2-enoxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(1,3-dimethyl-5-prop-2-enoxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone
PubChem CID54316534
Molecular FormulaC18H16F3N5O2
Molecular Weight391.35 g/mol
Exact Mass391.13
IUPAC Name(1,3-dimethyl-5-prop-2-enoxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone
SMILESC=CCOc1c(C(=O)c2ccc(-n3cncn3)cc2C(F)(F)F)c(C)nn1C
InChIInChI=1S/C18H16F3N5O2/c1-4-7-28-17-15(11(2)24-25(17)3)16(27)13-6-5-12(26-10-22-9-23-26)8-14(13)18(19,20)21/h4-6,8-10H,1,7H2,2-3H3
InChIKeySOPAPXHAUBFAJC-UHFFFAOYSA-N
XLogP3.12
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-5-prop-2-enoxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (1,3-dimethyl-5-prop-2-enoxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone (CID 54316534) is (1,3-dimethyl-5-prop-2-enoxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (1,3-dimethyl-5-prop-2-enoxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (1,3-dimethyl-5-prop-2-enoxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone is C=CCOc1c(C(=O)c2ccc(-n3cncn3)cc2C(F)(F)F)c(C)nn1C.
What is the InChIKey of (1,3-dimethyl-5-prop-2-enoxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone?
The InChIKey is SOPAPXHAUBFAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2/c1-4-7-28-17-15(11(2)24-25(17)3)16(27)13-6-5-12(26-10-22-9-23-26)8-14(13)18(19,20)21/h4-6,8-10H,1,7H2,2-3H3.
What are the key properties of (1,3-dimethyl-5-prop-2-enoxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone?
(1,3-dimethyl-5-prop-2-enoxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone has a molecular weight of 391.35 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-5-prop-2-enoxypyrazol-4-yl)-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 54316534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).