4-chloro-3-(3-methylcyclopenta-1,4-dien-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine

C24H27ClN6 — CID 90141976

IUPAC4-chloro-3-(3-methylcyclopenta-1,4-dien-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine
SMILESCC1C=CC(c2nn(CCN3CCN(C)CC3)c3nnc(-c4ccccc4)c(Cl)c23)=C1
InChIInChI=1S/C24H27ClN6/c1-17-8-9-19(16-17)22-20-21(25)23(18-6-4-3-5-7-18)26-27-24(20)31(28-22)15-14-30-12-10-29(2)11-13-30/h3-9,16-17H,10-15H2,1-2H3
InChIKeyWDQLZPCBWDKEQC-UHFFFAOYSA-N
MW434.98 g/mol
LogP3.98
Rot. Bonds5

About 4-chloro-3-(3-methylcyclopenta-1,4-dien-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine

4-chloro-3-(3-methylcyclopenta-1,4-dien-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine (PubChem CID 90141976) has the molecular formula C24H27ClN6 and a molecular weight of 434.98 g/mol. Its IUPAC name is 4-chloro-3-(3-methylcyclopenta-1,4-dien-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine.

Molecular Properties

Compound Name4-chloro-3-(3-methylcyclopenta-1,4-dien-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine
PubChem CID90141976
Molecular FormulaC24H27ClN6
Molecular Weight434.98 g/mol
Exact Mass434.20
IUPAC Name4-chloro-3-(3-methylcyclopenta-1,4-dien-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine
SMILESCC1C=CC(c2nn(CCN3CCN(C)CC3)c3nnc(-c4ccccc4)c(Cl)c23)=C1
InChIInChI=1S/C24H27ClN6/c1-17-8-9-19(16-17)22-20-21(25)23(18-6-4-3-5-7-18)26-27-24(20)31(28-22)15-14-30-12-10-29(2)11-13-30/h3-9,16-17H,10-15H2,1-2H3
InChIKeyWDQLZPCBWDKEQC-UHFFFAOYSA-N
XLogP3.98
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.98
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-methylcyclopenta-1,4-dien-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine?
The IUPAC name of 4-chloro-3-(3-methylcyclopenta-1,4-dien-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine (CID 90141976) is 4-chloro-3-(3-methylcyclopenta-1,4-dien-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine.
What is the SMILES notation for 4-chloro-3-(3-methylcyclopenta-1,4-dien-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine?
The canonical SMILES for 4-chloro-3-(3-methylcyclopenta-1,4-dien-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine is CC1C=CC(c2nn(CCN3CCN(C)CC3)c3nnc(-c4ccccc4)c(Cl)c23)=C1.
What is the InChIKey of 4-chloro-3-(3-methylcyclopenta-1,4-dien-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine?
The InChIKey is WDQLZPCBWDKEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6/c1-17-8-9-19(16-17)22-20-21(25)23(18-6-4-3-5-7-18)26-27-24(20)31(28-22)15-14-30-12-10-29(2)11-13-30/h3-9,16-17H,10-15H2,1-2H3.
What are the key properties of 4-chloro-3-(3-methylcyclopenta-1,4-dien-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine?
4-chloro-3-(3-methylcyclopenta-1,4-dien-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine has a molecular weight of 434.98 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-methylcyclopenta-1,4-dien-1-yl)-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 90141976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).