2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

C17H21BrN6O — CID 126914452

IUPAC2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1CCN1CCN(c3ncc(Br)cn3)CC1)CCC2
InChIInChI=1S/C17H21BrN6O/c18-14-11-19-17(20-12-14)23-7-4-22(5-8-23)6-9-24-16(25)10-13-2-1-3-15(13)21-24/h10-12H,1-9H2
InChIKeyMJZFKQPGCDGPDN-UHFFFAOYSA-N
MW405.30 g/mol
LogP1.11
Rot. Bonds4

About 2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 126914452) has the molecular formula C17H21BrN6O and a molecular weight of 405.30 g/mol. Its IUPAC name is 2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
PubChem CID126914452
Molecular FormulaC17H21BrN6O
Molecular Weight405.30 g/mol
Exact Mass404.10
IUPAC Name2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1CCN1CCN(c3ncc(Br)cn3)CC1)CCC2
InChIInChI=1S/C17H21BrN6O/c18-14-11-19-17(20-12-14)23-7-4-22(5-8-23)6-9-24-16(25)10-13-2-1-3-15(13)21-24/h10-12H,1-9H2
InChIKeyMJZFKQPGCDGPDN-UHFFFAOYSA-N
XLogP1.11
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126851787
2-[2-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126914913
2-[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126914663
2-[2-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126915147
2-[2-[4-(5-fluoropyrimidin-4-yl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126915113
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 139680137
2-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126914698
2-[2-[4-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126915161
2-[2-[4-(pyridazin-4-ylmethyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126914572
2-[2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126914444
2-[2-[4-[4-(cyclopropylmethyl)-3-oxopyrazin-2-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126914734
2-[2-[4-(6-pyrazol-1-ylpyrazin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126914683

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The IUPAC name of 2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 126914452) is 2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The canonical SMILES for 2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is O=c1cc2c(nn1CCN1CCN(c3ncc(Br)cn3)CC1)CCC2.
What is the InChIKey of 2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The InChIKey is MJZFKQPGCDGPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN6O/c18-14-11-19-17(20-12-14)23-7-4-22(5-8-23)6-9-24-16(25)10-13-2-1-3-15(13)21-24/h10-12H,1-9H2.
What are the key properties of 2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 405.30 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 126914452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).