[4-(2-chlorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone

C22H25ClN8O — CID 90601308

IUPAC[4-(2-chlorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ccc(-n3cncn3)nn2)CC1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C22H25ClN8O/c23-18-3-1-2-4-19(18)28-11-13-30(14-12-28)22(32)17-7-9-29(10-8-17)20-5-6-21(27-26-20)31-16-24-15-25-31/h1-6,15-17H,7-14H2
InChIKeyLXUIRCZYEMMIPB-UHFFFAOYSA-N
MW452.95 g/mol
LogP2.28
Rot. Bonds4

About [4-(2-chlorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone

[4-(2-chlorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone (PubChem CID 90601308) has the molecular formula C22H25ClN8O and a molecular weight of 452.95 g/mol. Its IUPAC name is [4-(2-chlorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone
PubChem CID90601308
Molecular FormulaC22H25ClN8O
Molecular Weight452.95 g/mol
Exact Mass452.18
IUPAC Name[4-(2-chlorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ccc(-n3cncn3)nn2)CC1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C22H25ClN8O/c23-18-3-1-2-4-19(18)28-11-13-30(14-12-28)22(32)17-7-9-29(10-8-17)20-5-6-21(27-26-20)31-16-24-15-25-31/h1-6,15-17H,7-14H2
InChIKeyLXUIRCZYEMMIPB-UHFFFAOYSA-N
XLogP2.28
TPSA83.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(pyridin-4-ylmethyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone
CID 90601580
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone
CID 90600961
cyclohex-3-en-1-yl-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 72719895
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600269
(1-methylpiperidin-3-yl)-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121145994
(4-phenylpiperazin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600264
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600565
[4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone
CID 90601157
phenyl-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121145824
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600537
N-benzyl-N-phenyl-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-4-carboxamide
CID 90601414
piperidin-1-yl-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone
CID 90600945

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone?
The IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone (CID 90601308) is [4-(2-chlorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone.
What is the SMILES notation for [4-(2-chlorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone?
The canonical SMILES for [4-(2-chlorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone is O=C(C1CCN(c2ccc(-n3cncn3)nn2)CC1)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of [4-(2-chlorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone?
The InChIKey is LXUIRCZYEMMIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN8O/c23-18-3-1-2-4-19(18)28-11-13-30(14-12-28)22(32)17-7-9-29(10-8-17)20-5-6-21(27-26-20)31-16-24-15-25-31/h1-6,15-17H,7-14H2.
What are the key properties of [4-(2-chlorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone?
[4-(2-chlorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone has a molecular weight of 452.95 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 90601308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).