3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile

C22H27N7O2 — CID 122336697

IUPAC3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(c3ccc(N4CCN(CCO)CC4)nn3)CC2)c1
InChIInChI=1S/C22H27N7O2/c23-17-18-2-1-3-19(16-18)22(31)29-12-10-28(11-13-29)21-5-4-20(24-25-21)27-8-6-26(7-9-27)14-15-30/h1-5,16,30H,6-15H2
InChIKeyUTMSYNSROQRBPA-UHFFFAOYSA-N
MW421.51 g/mol
LogP0.42
Rot. Bonds5

About 3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile

3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile (PubChem CID 122336697) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
PubChem CID122336697
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(c3ccc(N4CCN(CCO)CC4)nn3)CC2)c1
InChIInChI=1S/C22H27N7O2/c23-17-18-2-1-3-19(16-18)22(31)29-12-10-28(11-13-29)21-5-4-20(24-25-21)27-8-6-26(7-9-27)14-15-30/h1-5,16,30H,6-15H2
InChIKeyUTMSYNSROQRBPA-UHFFFAOYSA-N
XLogP0.42
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63308703
3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]benzonitrile
CID 171327434
[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 121053630
[3-(4-fluorophenoxy)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336790
3-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
CID 122345898
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63394832
(4-chlorophenyl)-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 121053623
[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 121053608
3-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carbonyl]benzonitrile
CID 122342900
3-[4-[2-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]ethyl]piperazine-1-carbonyl]benzonitrile
CID 95289850
3-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]benzonitrile
CID 63656587

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile (CID 122336697) is 3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCN(c3ccc(N4CCN(CCO)CC4)nn3)CC2)c1.
What is the InChIKey of 3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is UTMSYNSROQRBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2/c23-17-18-2-1-3-19(16-18)22(31)29-12-10-28(11-13-29)21-5-4-20(24-25-21)27-8-6-26(7-9-27)14-15-30/h1-5,16,30H,6-15H2.
What are the key properties of 3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile?
3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 421.51 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 122336697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).