[4-(5-chloropyrido[2,3-d]pyridazin-8-yl)-3-methylpiperazin-1-yl]-cyclohexa-1,5-dien-1-ylmethanone;ethane

C21H26ClN5O — CID 143777508

IUPAC[4-(5-chloropyrido[2,3-d]pyridazin-8-yl)-3-methylpiperazin-1-yl]-cyclohexa-1,5-dien-1-ylmethanone;ethane
SMILESCC.CC1CN(C(=O)C2=CCCC=C2)CCN1c1nnc(Cl)c2cccnc12
InChIInChI=1S/C19H20ClN5O.C2H6/c1-13-12-24(19(26)14-6-3-2-4-7-14)10-11-25(13)18-16-15(8-5-9-21-16)17(20)22-23-18;1-2/h3,5-9,13H,2,4,10-12H2,1H3;1-2H3
InChIKeyALTACHGELPUWQA-UHFFFAOYSA-N
MW399.93 g/mol
LogP4.02
Rot. Bonds2

About [4-(5-chloropyrido[2,3-d]pyridazin-8-yl)-3-methylpiperazin-1-yl]-cyclohexa-1,5-dien-1-ylmethanone;ethane

[4-(5-chloropyrido[2,3-d]pyridazin-8-yl)-3-methylpiperazin-1-yl]-cyclohexa-1,5-dien-1-ylmethanone;ethane (PubChem CID 143777508) has the molecular formula C21H26ClN5O and a molecular weight of 399.93 g/mol. Its IUPAC name is [4-(5-chloropyrido[2,3-d]pyridazin-8-yl)-3-methylpiperazin-1-yl]-cyclohexa-1,5-dien-1-ylmethanone;ethane.

Molecular Properties

Compound Name[4-(5-chloropyrido[2,3-d]pyridazin-8-yl)-3-methylpiperazin-1-yl]-cyclohexa-1,5-dien-1-ylmethanone;ethane
PubChem CID143777508
Molecular FormulaC21H26ClN5O
Molecular Weight399.93 g/mol
Exact Mass399.18
IUPAC Name[4-(5-chloropyrido[2,3-d]pyridazin-8-yl)-3-methylpiperazin-1-yl]-cyclohexa-1,5-dien-1-ylmethanone;ethane
SMILESCC.CC1CN(C(=O)C2=CCCC=C2)CCN1c1nnc(Cl)c2cccnc12
InChIInChI=1S/C19H20ClN5O.C2H6/c1-13-12-24(19(26)14-6-3-2-4-7-14)10-11-25(13)18-16-15(8-5-9-21-16)17(20)22-23-18;1-2/h3,5-9,13H,2,4,10-12H2,1H3;1-2H3
InChIKeyALTACHGELPUWQA-UHFFFAOYSA-N
XLogP4.02
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(5-chloropyrido[2,3-d]pyridazin-8-yl)-3-methylpiperazin-1-yl]-cyclohexa-1,5-dien-1-ylmethanone;ethane?
The IUPAC name of [4-(5-chloropyrido[2,3-d]pyridazin-8-yl)-3-methylpiperazin-1-yl]-cyclohexa-1,5-dien-1-ylmethanone;ethane (CID 143777508) is [4-(5-chloropyrido[2,3-d]pyridazin-8-yl)-3-methylpiperazin-1-yl]-cyclohexa-1,5-dien-1-ylmethanone;ethane.
What is the SMILES notation for [4-(5-chloropyrido[2,3-d]pyridazin-8-yl)-3-methylpiperazin-1-yl]-cyclohexa-1,5-dien-1-ylmethanone;ethane?
The canonical SMILES for [4-(5-chloropyrido[2,3-d]pyridazin-8-yl)-3-methylpiperazin-1-yl]-cyclohexa-1,5-dien-1-ylmethanone;ethane is CC.CC1CN(C(=O)C2=CCCC=C2)CCN1c1nnc(Cl)c2cccnc12.
What is the InChIKey of [4-(5-chloropyrido[2,3-d]pyridazin-8-yl)-3-methylpiperazin-1-yl]-cyclohexa-1,5-dien-1-ylmethanone;ethane?
The InChIKey is ALTACHGELPUWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O.C2H6/c1-13-12-24(19(26)14-6-3-2-4-7-14)10-11-25(13)18-16-15(8-5-9-21-16)17(20)22-23-18;1-2/h3,5-9,13H,2,4,10-12H2,1H3;1-2H3.
What are the key properties of [4-(5-chloropyrido[2,3-d]pyridazin-8-yl)-3-methylpiperazin-1-yl]-cyclohexa-1,5-dien-1-ylmethanone;ethane?
[4-(5-chloropyrido[2,3-d]pyridazin-8-yl)-3-methylpiperazin-1-yl]-cyclohexa-1,5-dien-1-ylmethanone;ethane has a molecular weight of 399.93 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloropyrido[2,3-d]pyridazin-8-yl)-3-methylpiperazin-1-yl]-cyclohexa-1,5-dien-1-ylmethanone;ethane is sourced from PubChem (CID 143777508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).