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

C24H25ClF3N7 — CID 135161368

IUPAC4-chloro-5-cyclohexa-1,3-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine
SMILESCN1CCN(CCn2nc(-c3ccc(C(F)(F)F)nc3)c3c(Cl)c(C4=CC=CCC4)nnc32)CC1
InChIInChI=1S/C24H25ClF3N7/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/h2-3,5,7-8,15H,4,6,9-14H2,1H3
InChIKeyUPHGKMZYUGHKRI-UHFFFAOYSA-N
MW503.96 g/mol
LogP4.54
Rot. Bonds5

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

4-chloro-5-cyclohexa-1,3-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine (PubChem CID 135161368) has the molecular formula C24H25ClF3N7 and a molecular weight of 503.96 g/mol. Its IUPAC name is 4-chloro-5-cyclohexa-1,3-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine.

Molecular Properties

Compound Name4-chloro-5-cyclohexa-1,3-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine
PubChem CID135161368
Molecular FormulaC24H25ClF3N7
Molecular Weight503.96 g/mol
Exact Mass503.18
IUPAC Name4-chloro-5-cyclohexa-1,3-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine
SMILESCN1CCN(CCn2nc(-c3ccc(C(F)(F)F)nc3)c3c(Cl)c(C4=CC=CCC4)nnc32)CC1
InChIInChI=1S/C24H25ClF3N7/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/h2-3,5,7-8,15H,4,6,9-14H2,1H3
InChIKeyUPHGKMZYUGHKRI-UHFFFAOYSA-N
XLogP4.54
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.96
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-cyclohexa-1,3-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine?
The IUPAC name of 4-chloro-5-cyclohexa-1,3-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine (CID 135161368) is 4-chloro-5-cyclohexa-1,3-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine.
What is the SMILES notation for 4-chloro-5-cyclohexa-1,3-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine?
The canonical SMILES for 4-chloro-5-cyclohexa-1,3-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine is CN1CCN(CCn2nc(-c3ccc(C(F)(F)F)nc3)c3c(Cl)c(C4=CC=CCC4)nnc32)CC1.
What is the InChIKey of 4-chloro-5-cyclohexa-1,3-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine?
The InChIKey is UPHGKMZYUGHKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N7/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/h2-3,5,7-8,15H,4,6,9-14H2,1H3.
What are the key properties of 4-chloro-5-cyclohexa-1,3-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine?
4-chloro-5-cyclohexa-1,3-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine has a molecular weight of 503.96 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-cyclohexa-1,3-dien-1-yl-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 135161368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).