4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-5-phenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine

C56H56Cl3FN14O2 — CID 160945918

About 4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-5-phenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine

4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-5-phenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine (PubChem CID 160945918) has the molecular formula C56H56Cl3FN14O2 and a molecular weight of 1082.52 g/mol. Its IUPAC name is 4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-5-phenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine.

Molecular Properties

• Compound Name: 4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-5-phenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine
• PubChem CID: 160945918
• Molecular Formula: C56H56Cl3FN14O2
• Molecular Weight: 1082.52 g/mol
• Exact Mass: 1080.38
• IUPAC Name: 4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-5-phenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine
• SMILES: Cc1[nH]nc2nnc(-c3ccccc3)c(Cl)c12.Clc1c(-c2ccccc2)nnc2c1c(C1=CCOCC1)nn2CCN1CCCC1.F[C@@H]1CCN(CCn2nc(C3=CCOCC3)c3c(Cl)c(-c4ccccc4)nnc32)C1
• InChI: InChI=1S/C22H23ClFN5O.C22H24ClN5O.C12H9ClN4/c23-19-18-20(16-7-12-30-13-8-16)27-29(11-10-28-9-6-17(24)14-28)22(18)26-25-21(19)15-4-2-1-3-5-15;23-19-18-20(17-8-14-29-15-9-17)26-28(13-12-27-10-4-5-11-27)22(18)25-24-21(19)16-6-2-1-3-7-16;1-7-9-10(13)11(8-5-3-2-4-6-8)15-17-12(9)16-14-7/h1-5,7,17H,6,8-14H2;1-3,6-8H,4-5,9-15H2;2-6H,1H3,(H,14,16,17)/t17-;;/m1../s1
• InChIKey: SVCJKHRGVZABDQ-ZEECNFPPSA-N
• XLogP: 11.02
• TPSA: 166.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.52
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-5-phenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine?

The IUPAC name of 4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-5-phenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine (CID 160945918) is 4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-5-phenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine.

What is the SMILES notation for 4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-5-phenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine?

The canonical SMILES for 4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-5-phenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine is Cc1[nH]nc2nnc(-c3ccccc3)c(Cl)c12.Clc1c(-c2ccccc2)nnc2c1c(C1=CCOCC1)nn2CCN1CCCC1.F[C@@H]1CCN(CCn2nc(C3=CCOCC3)c3c(Cl)c(-c4ccccc4)nnc32)C1.

What is the InChIKey of 4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-5-phenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine?

The InChIKey is SVCJKHRGVZABDQ-ZEECNFPPSA-N. The full InChI is InChI=1S/C22H23ClFN5O.C22H24ClN5O.C12H9ClN4/c23-19-18-20(16-7-12-30-13-8-16)27-29(11-10-28-9-6-17(24)14-28)22(18)26-25-21(19)15-4-2-1-3-5-15;23-19-18-20(17-8-14-29-15-9-17)26-28(13-12-27-10-4-5-11-27)22(18)25-24-21(19)16-6-2-1-3-7-16;1-7-9-10(13)11(8-5-3-2-4-6-8)15-17-12(9)16-14-7/h1-5,7,17H,6,8-14H2;1-3,6-8H,4-5,9-15H2;2-6H,1H3,(H,14,16,17)/t17-;;/m1../s1.

What are the key properties of 4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-5-phenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine?

4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-5-phenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine has a molecular weight of 1082.52 g/mol, XLogP of 11.02, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-5-phenyl-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 160945918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).