2-[4-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-N,N-bis(prop-2-enyl)acetamide

C18H17ClF3N3O2 — CID 54231388

IUPAC2-[4-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)COc1c(Cl)c(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C18H17ClF3N3O2/c1-3-10-24(11-4-2)14(26)12-27-17-15(19)16(18(20,21)22)23-25(17)13-8-6-5-7-9-13/h3-9H,1-2,10-12H2
InChIKeyQJMUEWXQWJSKGG-UHFFFAOYSA-N
MW399.80 g/mol
LogP4.12
Rot. Bonds8

About 2-[4-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-N,N-bis(prop-2-enyl)acetamide

2-[4-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-N,N-bis(prop-2-enyl)acetamide (PubChem CID 54231388) has the molecular formula C18H17ClF3N3O2 and a molecular weight of 399.80 g/mol. Its IUPAC name is 2-[4-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-N,N-bis(prop-2-enyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-N,N-bis(prop-2-enyl)acetamide
PubChem CID54231388
Molecular FormulaC18H17ClF3N3O2
Molecular Weight399.80 g/mol
Exact Mass399.10
IUPAC Name2-[4-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)COc1c(Cl)c(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C18H17ClF3N3O2/c1-3-10-24(11-4-2)14(26)12-27-17-15(19)16(18(20,21)22)23-25(17)13-8-6-5-7-9-13/h3-9H,1-2,10-12H2
InChIKeyQJMUEWXQWJSKGG-UHFFFAOYSA-N
XLogP4.12
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[4-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-N,N-bis(prop-2-enyl)acetamide?
The IUPAC name of 2-[4-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-N,N-bis(prop-2-enyl)acetamide (CID 54231388) is 2-[4-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-N,N-bis(prop-2-enyl)acetamide.
What is the SMILES notation for 2-[4-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-N,N-bis(prop-2-enyl)acetamide?
The canonical SMILES for 2-[4-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-N,N-bis(prop-2-enyl)acetamide is C=CCN(CC=C)C(=O)COc1c(Cl)c(C(F)(F)F)nn1-c1ccccc1.
What is the InChIKey of 2-[4-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-N,N-bis(prop-2-enyl)acetamide?
The InChIKey is QJMUEWXQWJSKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O2/c1-3-10-24(11-4-2)14(26)12-27-17-15(19)16(18(20,21)22)23-25(17)13-8-6-5-7-9-13/h3-9H,1-2,10-12H2.
What are the key properties of 2-[4-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-N,N-bis(prop-2-enyl)acetamide?
2-[4-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-N,N-bis(prop-2-enyl)acetamide has a molecular weight of 399.80 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-N,N-bis(prop-2-enyl)acetamide is sourced from PubChem (CID 54231388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).