3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

C13H17ClF3N3O — CID 102603280

IUPAC3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCCCCn1nc(C)c(C=CC(=O)NCC(F)(F)F)c1Cl
InChIInChI=1S/C13H17ClF3N3O/c1-3-4-7-20-12(14)10(9(2)19-20)5-6-11(21)18-8-13(15,16)17/h5-6H,3-4,7-8H2,1-2H3,(H,18,21)
InChIKeyIRELQOBCNQUTOX-UHFFFAOYSA-N
MW323.75 g/mol
LogP3.34
Rot. Bonds6

About 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 102603280) has the molecular formula C13H17ClF3N3O and a molecular weight of 323.75 g/mol. Its IUPAC name is 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID102603280
Molecular FormulaC13H17ClF3N3O
Molecular Weight323.75 g/mol
Exact Mass323.10
IUPAC Name3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCCCCn1nc(C)c(C=CC(=O)NCC(F)(F)F)c1Cl
InChIInChI=1S/C13H17ClF3N3O/c1-3-4-7-20-12(14)10(9(2)19-20)5-6-11(21)18-8-13(15,16)17/h5-6H,3-4,7-8H2,1-2H3,(H,18,21)
InChIKeyIRELQOBCNQUTOX-UHFFFAOYSA-N
XLogP3.34
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 102603280) is 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is CCCCn1nc(C)c(C=CC(=O)NCC(F)(F)F)c1Cl.
What is the InChIKey of 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is IRELQOBCNQUTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N3O/c1-3-4-7-20-12(14)10(9(2)19-20)5-6-11(21)18-8-13(15,16)17/h5-6H,3-4,7-8H2,1-2H3,(H,18,21).
What are the key properties of 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 323.75 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 102603280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).