4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine

C24H23ClF3N7 — CID 90109489

IUPAC4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine
SMILESCN1CCN(CCn2nc(-c3ccc(C(F)(F)F)nc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C24H23ClF3N7/c1-33-9-11-34(12-10-33)13-14-35-23-19(20(25)22(30-31-23)16-5-3-2-4-6-16)21(32-35)17-7-8-18(29-15-17)24(26,27)28/h2-8,15H,9-14H2,1H3
InChIKeyCOQVJGWRHHOXFQ-UHFFFAOYSA-N
MW501.94 g/mol
LogP4.47
Rot. Bonds5

About 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine

4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine (PubChem CID 90109489) has the molecular formula C24H23ClF3N7 and a molecular weight of 501.94 g/mol. Its IUPAC name is 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine.

Molecular Properties

Compound Name4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine
PubChem CID90109489
Molecular FormulaC24H23ClF3N7
Molecular Weight501.94 g/mol
Exact Mass501.17
IUPAC Name4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine
SMILESCN1CCN(CCn2nc(-c3ccc(C(F)(F)F)nc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C24H23ClF3N7/c1-33-9-11-34(12-10-33)13-14-35-23-19(20(25)22(30-31-23)16-5-3-2-4-6-16)21(32-35)17-7-8-18(29-15-17)24(26,27)28/h2-8,15H,9-14H2,1H3
InChIKeyCOQVJGWRHHOXFQ-UHFFFAOYSA-N
XLogP4.47
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.94
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine?
The IUPAC name of 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine (CID 90109489) is 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine.
What is the SMILES notation for 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine?
The canonical SMILES for 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine is CN1CCN(CCn2nc(-c3ccc(C(F)(F)F)nc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.
What is the InChIKey of 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine?
The InChIKey is COQVJGWRHHOXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N7/c1-33-9-11-34(12-10-33)13-14-35-23-19(20(25)22(30-31-23)16-5-3-2-4-6-16)21(32-35)17-7-8-18(29-15-17)24(26,27)28/h2-8,15H,9-14H2,1H3.
What are the key properties of 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine?
4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine has a molecular weight of 501.94 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 90109489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).