5-[4-[(2-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-phenyl-4-phenylmethoxypyridazin-3-one

C29H29ClN4O2 — CID 70881027

IUPAC5-[4-[(2-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-phenyl-4-phenylmethoxypyridazin-3-one
SMILESCc1cccc(CN2CCN(c3cnn(-c4ccccc4)c(=O)c3OCc3ccccc3)CC2)c1Cl
InChIInChI=1S/C29H29ClN4O2/c1-22-9-8-12-24(27(22)30)20-32-15-17-33(18-16-32)26-19-31-34(25-13-6-3-7-14-25)29(35)28(26)36-21-23-10-4-2-5-11-23/h2-14,19H,15-18,20-21H2,1H3
InChIKeyBHBTUIDZXVFFLJ-UHFFFAOYSA-N
MW501.03 g/mol
LogP5.10
Rot. Bonds7

About 5-[4-[(2-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-phenyl-4-phenylmethoxypyridazin-3-one

5-[4-[(2-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-phenyl-4-phenylmethoxypyridazin-3-one (PubChem CID 70881027) has the molecular formula C29H29ClN4O2 and a molecular weight of 501.03 g/mol. Its IUPAC name is 5-[4-[(2-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-phenyl-4-phenylmethoxypyridazin-3-one.

Molecular Properties

Compound Name5-[4-[(2-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-phenyl-4-phenylmethoxypyridazin-3-one
PubChem CID70881027
Molecular FormulaC29H29ClN4O2
Molecular Weight501.03 g/mol
Exact Mass500.20
IUPAC Name5-[4-[(2-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-phenyl-4-phenylmethoxypyridazin-3-one
SMILESCc1cccc(CN2CCN(c3cnn(-c4ccccc4)c(=O)c3OCc3ccccc3)CC2)c1Cl
InChIInChI=1S/C29H29ClN4O2/c1-22-9-8-12-24(27(22)30)20-32-15-17-33(18-16-32)26-19-31-34(25-13-6-3-7-14-25)29(35)28(26)36-21-23-10-4-2-5-11-23/h2-14,19H,15-18,20-21H2,1H3
InChIKeyBHBTUIDZXVFFLJ-UHFFFAOYSA-N
XLogP5.10
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.03
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethoxy]-2-phenylpyridazin-3-one
CID 25015563
5-[4-[(2-ethyl-6-methylphenyl)methyl]piperazin-1-yl]-4-(2-methoxyethoxy)-2-phenylpyridazin-3-one
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4-chloro-5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 9172556
4-chloro-5-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-phenylpyridazin-3-one
CID 9172516
4-phenylmethoxy-5-piperazin-4-ium-1-yl-2-[3-[(Z)-prop-1-enyl]phenyl]pyridazin-3-one
CID 145477986
4-chloro-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26044700
4-chloro-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 31921656
5-[4-(furan-3-ylmethyl)piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethoxy]-2-phenylpyridazin-3-one
CID 25015274
4-(1-benzylpiperidin-4-yl)oxy-5-[4-[(4-methylcyclohex-2-en-1-yl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 25014606
4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 75457249
4-[(1-methylcyclopropyl)methoxy]-5-[4-[2-(4-methylphenyl)ethylsulfanyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 118350812
4-chloro-2-phenyl-5-[4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one
CID 112815193

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-phenyl-4-phenylmethoxypyridazin-3-one?
The IUPAC name of 5-[4-[(2-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-phenyl-4-phenylmethoxypyridazin-3-one (CID 70881027) is 5-[4-[(2-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-phenyl-4-phenylmethoxypyridazin-3-one.
What is the SMILES notation for 5-[4-[(2-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-phenyl-4-phenylmethoxypyridazin-3-one?
The canonical SMILES for 5-[4-[(2-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-phenyl-4-phenylmethoxypyridazin-3-one is Cc1cccc(CN2CCN(c3cnn(-c4ccccc4)c(=O)c3OCc3ccccc3)CC2)c1Cl.
What is the InChIKey of 5-[4-[(2-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-phenyl-4-phenylmethoxypyridazin-3-one?
The InChIKey is BHBTUIDZXVFFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O2/c1-22-9-8-12-24(27(22)30)20-32-15-17-33(18-16-32)26-19-31-34(25-13-6-3-7-14-25)29(35)28(26)36-21-23-10-4-2-5-11-23/h2-14,19H,15-18,20-21H2,1H3.
What are the key properties of 5-[4-[(2-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-phenyl-4-phenylmethoxypyridazin-3-one?
5-[4-[(2-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-phenyl-4-phenylmethoxypyridazin-3-one has a molecular weight of 501.03 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-phenyl-4-phenylmethoxypyridazin-3-one is sourced from PubChem (CID 70881027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).