4-chloro-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperidin-1-ylpyrazolo[3,4-c]pyridazine;(3R)-1-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]pyrrolidin-3-ol

C67H85Cl3FN21O — CID 157051907

IUPAC4-chloro-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperidin-1-ylpyrazolo[3,4-c]pyridazine;(3R)-1-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]pyrrolidin-3-ol
SMILESCN1CCN(CCn2nc(N3CCCCC3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(N3CC[C@@H](F)C3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(N3CC[C@@H](O)C3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C23H30ClN7.C22H27ClFN7.C22H28ClN7O/c1-28-12-14-29(15-13-28)16-17-31-22-19(23(27-31)30-10-6-3-7-11-30)20(24)21(25-26-22)18-8-4-2-5-9-18;1-28-9-11-29(12-10-28)13-14-31-21-18(22(27-31)30-8-7-17(24)15-30)19(23)20(25-26-21)16-5-3-2-4-6-16;1-27-9-11-28(12-10-27)13-14-30-21-18(22(26-30)29-8-7-17(31)15-29)19(23)20(24-25-21)16-5-3-2-4-6-16/h2,4-5,8-9H,3,6-7,10-17H2,1H3;2-6,17H,7-15H2,1H3;2-6,17,31H,7-15H2,1H3/t;2*17-/m.11/s1
InChIKeyAAHOFDVEASLLNM-PHVCJNCBSA-N
MW1325.92 g/mol
LogP8.29
Rot. Bonds15

About 4-chloro-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperidin-1-ylpyrazolo[3,4-c]pyridazine;(3R)-1-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]pyrrolidin-3-ol

4-chloro-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperidin-1-ylpyrazolo[3,4-c]pyridazine;(3R)-1-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]pyrrolidin-3-ol (PubChem CID 157051907) has the molecular formula C67H85Cl3FN21O and a molecular weight of 1325.92 g/mol. Its IUPAC name is 4-chloro-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperidin-1-ylpyrazolo[3,4-c]pyridazine;(3R)-1-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name4-chloro-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperidin-1-ylpyrazolo[3,4-c]pyridazine;(3R)-1-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]pyrrolidin-3-ol
PubChem CID157051907
Molecular FormulaC67H85Cl3FN21O
Molecular Weight1325.92 g/mol
Exact Mass1323.63
IUPAC Name4-chloro-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperidin-1-ylpyrazolo[3,4-c]pyridazine;(3R)-1-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]pyrrolidin-3-ol
SMILESCN1CCN(CCn2nc(N3CCCCC3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(N3CC[C@@H](F)C3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(N3CC[C@@H](O)C3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C23H30ClN7.C22H27ClFN7.C22H28ClN7O/c1-28-12-14-29(15-13-28)16-17-31-22-19(23(27-31)30-10-6-3-7-11-30)20(24)21(25-26-22)18-8-4-2-5-9-18;1-28-9-11-29(12-10-28)13-14-31-21-18(22(27-31)30-8-7-17(24)15-30)19(23)20(25-26-21)16-5-3-2-4-6-16;1-27-9-11-28(12-10-27)13-14-30-21-18(22(26-30)29-8-7-17(31)15-29)19(23)20(24-25-21)16-5-3-2-4-6-16/h2,4-5,8-9H,3,6-7,10-17H2,1H3;2-6,17H,7-15H2,1H3;2-6,17,31H,7-15H2,1H3/t;2*17-/m.11/s1
InChIKeyAAHOFDVEASLLNM-PHVCJNCBSA-N
XLogP8.29
TPSA180.19 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001325.92
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Analyze 4-chloro-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperidin-1-ylpyrazolo[3,4-c]pyridazine;(3R)-1-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperidin-1-ylpyrazolo[3,4-c]pyridazine;(3R)-1-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]pyrrolidin-3-ol?
The IUPAC name of 4-chloro-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperidin-1-ylpyrazolo[3,4-c]pyridazine;(3R)-1-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]pyrrolidin-3-ol (CID 157051907) is 4-chloro-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperidin-1-ylpyrazolo[3,4-c]pyridazine;(3R)-1-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]pyrrolidin-3-ol.
What is the SMILES notation for 4-chloro-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperidin-1-ylpyrazolo[3,4-c]pyridazine;(3R)-1-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]pyrrolidin-3-ol?
The canonical SMILES for 4-chloro-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperidin-1-ylpyrazolo[3,4-c]pyridazine;(3R)-1-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]pyrrolidin-3-ol is CN1CCN(CCn2nc(N3CCCCC3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(N3CC[C@@H](F)C3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(N3CC[C@@H](O)C3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.
What is the InChIKey of 4-chloro-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperidin-1-ylpyrazolo[3,4-c]pyridazine;(3R)-1-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]pyrrolidin-3-ol?
The InChIKey is AAHOFDVEASLLNM-PHVCJNCBSA-N. The full InChI is InChI=1S/C23H30ClN7.C22H27ClFN7.C22H28ClN7O/c1-28-12-14-29(15-13-28)16-17-31-22-19(23(27-31)30-10-6-3-7-11-30)20(24)21(25-26-22)18-8-4-2-5-9-18;1-28-9-11-29(12-10-28)13-14-31-21-18(22(27-31)30-8-7-17(24)15-30)19(23)20(25-26-21)16-5-3-2-4-6-16;1-27-9-11-28(12-10-27)13-14-30-21-18(22(26-30)29-8-7-17(31)15-29)19(23)20(24-25-21)16-5-3-2-4-6-16/h2,4-5,8-9H,3,6-7,10-17H2,1H3;2-6,17H,7-15H2,1H3;2-6,17,31H,7-15H2,1H3/t;2*17-/m.11/s1.
What are the key properties of 4-chloro-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperidin-1-ylpyrazolo[3,4-c]pyridazine;(3R)-1-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]pyrrolidin-3-ol?
4-chloro-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperidin-1-ylpyrazolo[3,4-c]pyridazine;(3R)-1-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]pyrrolidin-3-ol has a molecular weight of 1325.92 g/mol, XLogP of 8.29, 15 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-piperidin-1-ylpyrazolo[3,4-c]pyridazine;(3R)-1-[4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazin-3-yl]pyrrolidin-3-ol is sourced from PubChem (CID 157051907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).