4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-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-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine

C51H53Cl2F2N13 — CID 157337926

IUPAC4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-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-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine
SMILESCN1CCN(CCn2nc(-c3ccc(C(C)(F)F)nc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(/C=C/c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C26H27ClN6.C25H26ClF2N7/c1-31-14-16-32(17-15-31)18-19-33-26-23(22(30-33)13-12-20-8-4-2-5-9-20)24(27)25(28-29-26)21-10-6-3-7-11-21;1-25(27,28)19-9-8-18(16-29-19)22-20-21(26)23(17-6-4-3-5-7-17)30-31-24(20)35(32-22)15-14-34-12-10-33(2)11-13-34/h2-13H,14-19H2,1H3;3-9,16H,10-15H2,1-2H3/b13-12+;
InChIKeyBGBDHJDBDIKSIX-UEIGIMKUSA-N
MW956.98 g/mol
LogP9.13
Rot. Bonds12

About 4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-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-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine

4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-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-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine (PubChem CID 157337926) has the molecular formula C51H53Cl2F2N13 and a molecular weight of 956.98 g/mol. Its IUPAC name is 4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-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-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine.

Molecular Properties

Compound Name4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-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-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine
PubChem CID157337926
Molecular FormulaC51H53Cl2F2N13
Molecular Weight956.98 g/mol
Exact Mass955.39
IUPAC Name4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-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-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine
SMILESCN1CCN(CCn2nc(-c3ccc(C(C)(F)F)nc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(/C=C/c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C26H27ClN6.C25H26ClF2N7/c1-31-14-16-32(17-15-31)18-19-33-26-23(22(30-33)13-12-20-8-4-2-5-9-20)24(27)25(28-29-26)21-10-6-3-7-11-21;1-25(27,28)19-9-8-18(16-29-19)22-20-21(26)23(17-6-4-3-5-7-17)30-31-24(20)35(32-22)15-14-34-12-10-33(2)11-13-34/h2-13H,14-19H2,1H3;3-9,16H,10-15H2,1-2H3/b13-12+;
InChIKeyBGBDHJDBDIKSIX-UEIGIMKUSA-N
XLogP9.13
TPSA113.05 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.98
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-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-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine with MolForge

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Related Compounds

1-(2,4-dichlorobenzyl)-4-(4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidine
CID 658536
Benzyl-[3-(3-chloro-5-trifluoromethyl-pyridin-2-yl)-2,5-dimethyl-pyrazolo[1,5-a]pyrimidin-7-yl]-propyl-amine
CID 44392653
5-(4-{4-[5-(4-chloropyridine-2-yl)-1H-[1,2,4]triazole-3-yl]-piperidine-1-ylmethyl}-phenyl) 6-(2,4-difluorophenyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 68753925
4-[4-[5-[2-(4-Fluorophenyl)propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a][1,3,5]triazine
CID 118032878
8-(2-Chloro-6-methylpyridin-4-yl)-7-(4-fluorophenyl)-2-((3-fluoropyridin-2-yl)methyl)-[l,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 146490646
US9725449, Example 259
CID 122686488
US10023570, Example 647
CID 124199745
US10023570, Example 741
CID 124200196
US10906905, Example 38
CID 134439630
US10844067, Example 77
CID 137249595
US10844067, Example 87
CID 137254496
US11420970, Example 222
CID 156073280

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-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-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine?
The IUPAC name of 4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-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-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine (CID 157337926) is 4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-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-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine.
What is the SMILES notation for 4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-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-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine?
The canonical SMILES for 4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-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-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine is CN1CCN(CCn2nc(-c3ccc(C(C)(F)F)nc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.CN1CCN(CCn2nc(/C=C/c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.
What is the InChIKey of 4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-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-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine?
The InChIKey is BGBDHJDBDIKSIX-UEIGIMKUSA-N. The full InChI is InChI=1S/C26H27ClN6.C25H26ClF2N7/c1-31-14-16-32(17-15-31)18-19-33-26-23(22(30-33)13-12-20-8-4-2-5-9-20)24(27)25(28-29-26)21-10-6-3-7-11-21;1-25(27,28)19-9-8-18(16-29-19)22-20-21(26)23(17-6-4-3-5-7-17)30-31-24(20)35(32-22)15-14-34-12-10-33(2)11-13-34/h2-13H,14-19H2,1H3;3-9,16H,10-15H2,1-2H3/b13-12+;.
What are the key properties of 4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-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-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine?
4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-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-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine has a molecular weight of 956.98 g/mol, XLogP of 9.13, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[6-(1,1-difluoroethyl)-3-pyridinyl]-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-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 157337926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).