1-[8-(4-chlorophenyl)-4-propylpyrazolo[5,1-c][1,2,4]triazin-3-yl]butan-1-one

C18H19ClN4O — CID 13011541

IUPAC1-[8-(4-chlorophenyl)-4-propylpyrazolo[5,1-c][1,2,4]triazin-3-yl]butan-1-one
SMILESCCCC(=O)c1nnc2c(-c3ccc(Cl)cc3)cnn2c1CCC
InChIInChI=1S/C18H19ClN4O/c1-3-5-15-17(16(24)6-4-2)21-22-18-14(11-20-23(15)18)12-7-9-13(19)10-8-12/h7-11H,3-6H2,1-2H3
InChIKeyRKYFDENWZJTJMR-UHFFFAOYSA-N
MW342.83 g/mol
LogP4.38
Rot. Bonds6

About 1-[8-(4-chlorophenyl)-4-propylpyrazolo[5,1-c][1,2,4]triazin-3-yl]butan-1-one

1-[8-(4-chlorophenyl)-4-propylpyrazolo[5,1-c][1,2,4]triazin-3-yl]butan-1-one (PubChem CID 13011541) has the molecular formula C18H19ClN4O and a molecular weight of 342.83 g/mol. Its IUPAC name is 1-[8-(4-chlorophenyl)-4-propylpyrazolo[5,1-c][1,2,4]triazin-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[8-(4-chlorophenyl)-4-propylpyrazolo[5,1-c][1,2,4]triazin-3-yl]butan-1-one
PubChem CID13011541
Molecular FormulaC18H19ClN4O
Molecular Weight342.83 g/mol
Exact Mass342.12
IUPAC Name1-[8-(4-chlorophenyl)-4-propylpyrazolo[5,1-c][1,2,4]triazin-3-yl]butan-1-one
SMILESCCCC(=O)c1nnc2c(-c3ccc(Cl)cc3)cnn2c1CCC
InChIInChI=1S/C18H19ClN4O/c1-3-5-15-17(16(24)6-4-2)21-22-18-14(11-20-23(15)18)12-7-9-13(19)10-8-12/h7-11H,3-6H2,1-2H3
InChIKeyRKYFDENWZJTJMR-UHFFFAOYSA-N
XLogP4.38
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(4-chlorophenyl)-4-propylpyrazolo[5,1-c][1,2,4]triazin-3-yl]butan-1-one?
The IUPAC name of 1-[8-(4-chlorophenyl)-4-propylpyrazolo[5,1-c][1,2,4]triazin-3-yl]butan-1-one (CID 13011541) is 1-[8-(4-chlorophenyl)-4-propylpyrazolo[5,1-c][1,2,4]triazin-3-yl]butan-1-one.
What is the SMILES notation for 1-[8-(4-chlorophenyl)-4-propylpyrazolo[5,1-c][1,2,4]triazin-3-yl]butan-1-one?
The canonical SMILES for 1-[8-(4-chlorophenyl)-4-propylpyrazolo[5,1-c][1,2,4]triazin-3-yl]butan-1-one is CCCC(=O)c1nnc2c(-c3ccc(Cl)cc3)cnn2c1CCC.
What is the InChIKey of 1-[8-(4-chlorophenyl)-4-propylpyrazolo[5,1-c][1,2,4]triazin-3-yl]butan-1-one?
The InChIKey is RKYFDENWZJTJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O/c1-3-5-15-17(16(24)6-4-2)21-22-18-14(11-20-23(15)18)12-7-9-13(19)10-8-12/h7-11H,3-6H2,1-2H3.
What are the key properties of 1-[8-(4-chlorophenyl)-4-propylpyrazolo[5,1-c][1,2,4]triazin-3-yl]butan-1-one?
1-[8-(4-chlorophenyl)-4-propylpyrazolo[5,1-c][1,2,4]triazin-3-yl]butan-1-one has a molecular weight of 342.83 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(4-chlorophenyl)-4-propylpyrazolo[5,1-c][1,2,4]triazin-3-yl]butan-1-one is sourced from PubChem (CID 13011541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).