5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one

C17H21ClN4O — CID 138484033

IUPAC5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESCc1ccccc1[C@H](C)N1CCN(c2cn[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C17H21ClN4O/c1-12-5-3-4-6-14(12)13(2)21-7-9-22(10-8-21)15-11-19-20-17(23)16(15)18/h3-6,11,13H,7-10H2,1-2H3,(H,20,23)/t13-/m0/s1
InChIKeyHLRBBIDXTMRPSI-ZDUSSCGKSA-N
MW332.84 g/mol
LogP2.61
Rot. Bonds3

About 5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one

5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 138484033) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is 5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one
PubChem CID138484033
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESCc1ccccc1[C@H](C)N1CCN(c2cn[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C17H21ClN4O/c1-12-5-3-4-6-14(12)13(2)21-7-9-22(10-8-21)15-11-19-20-17(23)16(15)18/h3-6,11,13H,7-10H2,1-2H3,(H,20,23)/t13-/m0/s1
InChIKeyHLRBBIDXTMRPSI-ZDUSSCGKSA-N
XLogP2.61
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-[4-(1-phenylpropyl)piperazin-1-yl]-1H-pyridazin-6-one
CID 138484098
5-chloro-4-(4-phenylpiperidin-1-yl)-1H-pyridazin-6-one
CID 47151514
5-chloro-4-[4-ethoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-1H-pyridazin-6-one
CID 138484377
5-chloro-4-[1-[1-[2-(trifluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-1H-pyridazin-6-one
CID 138471903
5-chloro-4-[4-[[2-(2-methylpropyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138472244
5-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-pyridazin-6-one
CID 134038856
5-chloro-4-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-1H-pyridazin-6-one
CID 175651574
5-chloro-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one
CID 51103947
4-[5-amino-4-[amino-[1-[2-(difluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one
CID 142546851
2-[4-[(1S)-1-(2-chlorophenyl)ethyl]piperazin-1-yl]phenol
CID 8528818
5-chloro-4-(4-methylazepan-1-yl)-1H-pyridazin-6-one
CID 71935982
1-[(1S)-1-(2-methylphenyl)ethyl]piperazine;dihydrochloride
CID 171280303

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one (CID 138484033) is 5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one is Cc1ccccc1[C@H](C)N1CCN(c2cn[nH]c(=O)c2Cl)CC1.
What is the InChIKey of 5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is HLRBBIDXTMRPSI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-12-5-3-4-6-14(12)13(2)21-7-9-22(10-8-21)15-11-19-20-17(23)16(15)18/h3-6,11,13H,7-10H2,1-2H3,(H,20,23)/t13-/m0/s1.
What are the key properties of 5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 332.84 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-[(1S)-1-(2-methylphenyl)ethyl]piperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138484033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).