4-chloro-2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazine;3-[2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazin-4-yl]prop-2-yn-1-ol;prop-2-yn-1-ol

C44H35ClF2N8O2 — CID 159380384

IUPAC4-chloro-2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazine;3-[2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazin-4-yl]prop-2-yn-1-ol;prop-2-yn-1-ol
SMILESC#CCO.Cc1nnc(C#CCO)c2c(-c3ccncc3)c(-c3ccc(F)cc3)n(C)c12.Cc1nnc(Cl)c2c(-c3ccncc3)c(-c3ccc(F)cc3)n(C)c12
InChIInChI=1S/C22H17FN4O.C19H14ClFN4.C3H4O/c1-14-21-20(18(26-25-14)4-3-13-28)19(15-9-11-24-12-10-15)22(27(21)2)16-5-7-17(23)8-6-16;1-11-17-16(19(20)24-23-11)15(12-7-9-22-10-8-12)18(25(17)2)13-3-5-14(21)6-4-13;1-2-3-4/h5-12,28H,13H2,1-2H3;3-10H,1-2H3;1,4H,3H2
InChIKeyLKVFYNVTURQVHG-UHFFFAOYSA-N
MW781.27 g/mol
LogP7.90
Rot. Bonds4

About 4-chloro-2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazine;3-[2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazin-4-yl]prop-2-yn-1-ol;prop-2-yn-1-ol

4-chloro-2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazine;3-[2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazin-4-yl]prop-2-yn-1-ol;prop-2-yn-1-ol (PubChem CID 159380384) has the molecular formula C44H35ClF2N8O2 and a molecular weight of 781.27 g/mol. Its IUPAC name is 4-chloro-2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazine;3-[2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazin-4-yl]prop-2-yn-1-ol;prop-2-yn-1-ol.

Molecular Properties

Compound Name4-chloro-2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazine;3-[2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazin-4-yl]prop-2-yn-1-ol;prop-2-yn-1-ol
PubChem CID159380384
Molecular FormulaC44H35ClF2N8O2
Molecular Weight781.27 g/mol
Exact Mass780.25
IUPAC Name4-chloro-2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazine;3-[2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazin-4-yl]prop-2-yn-1-ol;prop-2-yn-1-ol
SMILESC#CCO.Cc1nnc(C#CCO)c2c(-c3ccncc3)c(-c3ccc(F)cc3)n(C)c12.Cc1nnc(Cl)c2c(-c3ccncc3)c(-c3ccc(F)cc3)n(C)c12
InChIInChI=1S/C22H17FN4O.C19H14ClFN4.C3H4O/c1-14-21-20(18(26-25-14)4-3-13-28)19(15-9-11-24-12-10-15)22(27(21)2)16-5-7-17(23)8-6-16;1-11-17-16(19(20)24-23-11)15(12-7-9-22-10-8-12)18(25(17)2)13-3-5-14(21)6-4-13;1-2-3-4/h5-12,28H,13H2,1-2H3;3-10H,1-2H3;1,4H,3H2
InChIKeyLKVFYNVTURQVHG-UHFFFAOYSA-N
XLogP7.90
TPSA127.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.27
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-chloro-2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazine;3-[2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazin-4-yl]prop-2-yn-1-ol;prop-2-yn-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazine;3-[2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazin-4-yl]prop-2-yn-1-ol;prop-2-yn-1-ol?
The IUPAC name of 4-chloro-2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazine;3-[2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazin-4-yl]prop-2-yn-1-ol;prop-2-yn-1-ol (CID 159380384) is 4-chloro-2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazine;3-[2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazin-4-yl]prop-2-yn-1-ol;prop-2-yn-1-ol.
What is the SMILES notation for 4-chloro-2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazine;3-[2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazin-4-yl]prop-2-yn-1-ol;prop-2-yn-1-ol?
The canonical SMILES for 4-chloro-2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazine;3-[2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazin-4-yl]prop-2-yn-1-ol;prop-2-yn-1-ol is C#CCO.Cc1nnc(C#CCO)c2c(-c3ccncc3)c(-c3ccc(F)cc3)n(C)c12.Cc1nnc(Cl)c2c(-c3ccncc3)c(-c3ccc(F)cc3)n(C)c12.
What is the InChIKey of 4-chloro-2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazine;3-[2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazin-4-yl]prop-2-yn-1-ol;prop-2-yn-1-ol?
The InChIKey is LKVFYNVTURQVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O.C19H14ClFN4.C3H4O/c1-14-21-20(18(26-25-14)4-3-13-28)19(15-9-11-24-12-10-15)22(27(21)2)16-5-7-17(23)8-6-16;1-11-17-16(19(20)24-23-11)15(12-7-9-22-10-8-12)18(25(17)2)13-3-5-14(21)6-4-13;1-2-3-4/h5-12,28H,13H2,1-2H3;3-10H,1-2H3;1,4H,3H2.
What are the key properties of 4-chloro-2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazine;3-[2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazin-4-yl]prop-2-yn-1-ol;prop-2-yn-1-ol?
4-chloro-2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazine;3-[2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazin-4-yl]prop-2-yn-1-ol;prop-2-yn-1-ol has a molecular weight of 781.27 g/mol, XLogP of 7.90, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazine;3-[2-(4-fluorophenyl)-1,7-dimethyl-3-pyridin-4-ylpyrrolo[2,3-d]pyridazin-4-yl]prop-2-yn-1-ol;prop-2-yn-1-ol is sourced from PubChem (CID 159380384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).