4-chloro-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine

C23H27ClN8 — CID 90131805

IUPAC4-chloro-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine
SMILESCCN1CCN(CCn2nc(-c3cnn(C)c3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C23H27ClN8/c1-3-30-9-11-31(12-10-30)13-14-32-23-19(21(28-32)18-15-25-29(2)16-18)20(24)22(26-27-23)17-7-5-4-6-8-17/h4-8,15-16H,3,9-14H2,1-2H3
InChIKeyZWKJGXSMRQMLJZ-UHFFFAOYSA-N
MW450.98 g/mol
LogP3.18
Rot. Bonds6

About 4-chloro-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine

4-chloro-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine (PubChem CID 90131805) has the molecular formula C23H27ClN8 and a molecular weight of 450.98 g/mol. Its IUPAC name is 4-chloro-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine.

Molecular Properties

Compound Name4-chloro-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine
PubChem CID90131805
Molecular FormulaC23H27ClN8
Molecular Weight450.98 g/mol
Exact Mass450.20
IUPAC Name4-chloro-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine
SMILESCCN1CCN(CCn2nc(-c3cnn(C)c3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C23H27ClN8/c1-3-30-9-11-31(12-10-30)13-14-32-23-19(21(28-32)18-15-25-29(2)16-18)20(24)22(26-27-23)17-7-5-4-6-8-17/h4-8,15-16H,3,9-14H2,1-2H3
InChIKeyZWKJGXSMRQMLJZ-UHFFFAOYSA-N
XLogP3.18
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.98
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine?
The IUPAC name of 4-chloro-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine (CID 90131805) is 4-chloro-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine.
What is the SMILES notation for 4-chloro-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine?
The canonical SMILES for 4-chloro-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine is CCN1CCN(CCn2nc(-c3cnn(C)c3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.
What is the InChIKey of 4-chloro-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine?
The InChIKey is ZWKJGXSMRQMLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN8/c1-3-30-9-11-31(12-10-30)13-14-32-23-19(21(28-32)18-15-25-29(2)16-18)20(24)22(26-27-23)17-7-5-4-6-8-17/h4-8,15-16H,3,9-14H2,1-2H3.
What are the key properties of 4-chloro-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine?
4-chloro-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine has a molecular weight of 450.98 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-(4-ethylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 90131805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).