(3,4-dichlorophenyl)-[7-(4-fluorophenyl)-8-pyridin-4-yl-3,4-dihydro-1H-pyrazolo[5,1-c][1,2,4]triazin-2-yl]methanone

C23H16Cl2FN5O — CID 135554962

IUPAC(3,4-dichlorophenyl)-[7-(4-fluorophenyl)-8-pyridin-4-yl-3,4-dihydro-1H-pyrazolo[5,1-c][1,2,4]triazin-2-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCn2nc(-c3ccc(F)cc3)c(-c3ccncc3)c2N1
InChIInChI=1S/C23H16Cl2FN5O/c24-18-6-3-16(13-19(18)25)23(32)31-12-11-30-22(29-31)20(14-7-9-27-10-8-14)21(28-30)15-1-4-17(26)5-2-15/h1-10,13,29H,11-12H2
InChIKeyHMMKFKYGBIDETD-UHFFFAOYSA-N
MW468.32 g/mol
LogP5.54
Rot. Bonds3

About (3,4-dichlorophenyl)-[7-(4-fluorophenyl)-8-pyridin-4-yl-3,4-dihydro-1H-pyrazolo[5,1-c][1,2,4]triazin-2-yl]methanone

(3,4-dichlorophenyl)-[7-(4-fluorophenyl)-8-pyridin-4-yl-3,4-dihydro-1H-pyrazolo[5,1-c][1,2,4]triazin-2-yl]methanone (PubChem CID 135554962) has the molecular formula C23H16Cl2FN5O and a molecular weight of 468.32 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[7-(4-fluorophenyl)-8-pyridin-4-yl-3,4-dihydro-1H-pyrazolo[5,1-c][1,2,4]triazin-2-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[7-(4-fluorophenyl)-8-pyridin-4-yl-3,4-dihydro-1H-pyrazolo[5,1-c][1,2,4]triazin-2-yl]methanone
PubChem CID135554962
Molecular FormulaC23H16Cl2FN5O
Molecular Weight468.32 g/mol
Exact Mass467.07
IUPAC Name(3,4-dichlorophenyl)-[7-(4-fluorophenyl)-8-pyridin-4-yl-3,4-dihydro-1H-pyrazolo[5,1-c][1,2,4]triazin-2-yl]methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCn2nc(-c3ccc(F)cc3)c(-c3ccncc3)c2N1
InChIInChI=1S/C23H16Cl2FN5O/c24-18-6-3-16(13-19(18)25)23(32)31-12-11-30-22(29-31)20(14-7-9-27-10-8-14)21(28-30)15-1-4-17(26)5-2-15/h1-10,13,29H,11-12H2
InChIKeyHMMKFKYGBIDETD-UHFFFAOYSA-N
XLogP5.54
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.32
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[7-(4-fluorophenyl)-8-pyridin-4-yl-3,4-dihydro-1H-pyrazolo[5,1-c][1,2,4]triazin-2-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[7-(4-fluorophenyl)-8-pyridin-4-yl-3,4-dihydro-1H-pyrazolo[5,1-c][1,2,4]triazin-2-yl]methanone (CID 135554962) is (3,4-dichlorophenyl)-[7-(4-fluorophenyl)-8-pyridin-4-yl-3,4-dihydro-1H-pyrazolo[5,1-c][1,2,4]triazin-2-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[7-(4-fluorophenyl)-8-pyridin-4-yl-3,4-dihydro-1H-pyrazolo[5,1-c][1,2,4]triazin-2-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[7-(4-fluorophenyl)-8-pyridin-4-yl-3,4-dihydro-1H-pyrazolo[5,1-c][1,2,4]triazin-2-yl]methanone is O=C(c1ccc(Cl)c(Cl)c1)N1CCn2nc(-c3ccc(F)cc3)c(-c3ccncc3)c2N1.
What is the InChIKey of (3,4-dichlorophenyl)-[7-(4-fluorophenyl)-8-pyridin-4-yl-3,4-dihydro-1H-pyrazolo[5,1-c][1,2,4]triazin-2-yl]methanone?
The InChIKey is HMMKFKYGBIDETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2FN5O/c24-18-6-3-16(13-19(18)25)23(32)31-12-11-30-22(29-31)20(14-7-9-27-10-8-14)21(28-30)15-1-4-17(26)5-2-15/h1-10,13,29H,11-12H2.
What are the key properties of (3,4-dichlorophenyl)-[7-(4-fluorophenyl)-8-pyridin-4-yl-3,4-dihydro-1H-pyrazolo[5,1-c][1,2,4]triazin-2-yl]methanone?
(3,4-dichlorophenyl)-[7-(4-fluorophenyl)-8-pyridin-4-yl-3,4-dihydro-1H-pyrazolo[5,1-c][1,2,4]triazin-2-yl]methanone has a molecular weight of 468.32 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[7-(4-fluorophenyl)-8-pyridin-4-yl-3,4-dihydro-1H-pyrazolo[5,1-c][1,2,4]triazin-2-yl]methanone is sourced from PubChem (CID 135554962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).