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

C22H25ClN8 — CID 74220953

IUPAC4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine
SMILESCN1CCN(CCn2nc(-c3cnn(C)c3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C22H25ClN8/c1-28-8-10-30(11-9-28)12-13-31-22-18(20(27-31)17-14-24-29(2)15-17)19(23)21(25-26-22)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3
InChIKeyYXDBEKYCYPWSSL-UHFFFAOYSA-N
MW436.95 g/mol
LogP2.79
Rot. Bonds5

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

4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine (PubChem CID 74220953) has the molecular formula C22H25ClN8 and a molecular weight of 436.95 g/mol. Its IUPAC name is 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine.

Molecular Properties

Compound Name4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine
PubChem CID74220953
Molecular FormulaC22H25ClN8
Molecular Weight436.95 g/mol
Exact Mass436.19
IUPAC Name4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine
SMILESCN1CCN(CCn2nc(-c3cnn(C)c3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C22H25ClN8/c1-28-8-10-30(11-9-28)12-13-31-22-18(20(27-31)17-14-24-29(2)15-17)19(23)21(25-26-22)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3
InChIKeyYXDBEKYCYPWSSL-UHFFFAOYSA-N
XLogP2.79
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 52.79
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-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine?
The IUPAC name of 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine (CID 74220953) is 4-chloro-1-[2-(4-methylpiperazin-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-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine?
The canonical SMILES for 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine is CN1CCN(CCn2nc(-c3cnn(C)c3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.
What is the InChIKey of 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine?
The InChIKey is YXDBEKYCYPWSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN8/c1-28-8-10-30(11-9-28)12-13-31-22-18(20(27-31)17-14-24-29(2)15-17)19(23)21(25-26-22)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3.
What are the key properties of 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine?
4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine has a molecular weight of 436.95 g/mol, XLogP of 2.79, 5 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-methylpiperazin-1-yl)ethyl]-3-(1-methylpyrazol-4-yl)-5-phenylpyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 74220953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).