1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one

C14H12Cl2N4O2 — CID 167852148

IUPAC1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
SMILESCn1ncc2cnn(C[C@H](O)c3ccc(Cl)c(Cl)c3)c2c1=O
InChIInChI=1S/C14H12Cl2N4O2/c1-19-14(22)13-9(5-17-19)6-18-20(13)7-12(21)8-2-3-10(15)11(16)4-8/h2-6,12,21H,7H2,1H3/t12-/m0/s1
InChIKeyQPWDUVODKNMHJY-LBPRGKRZSA-N
MW339.18 g/mol
LogP2.17
Rot. Bonds3

About 1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one

1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one (PubChem CID 167852148) has the molecular formula C14H12Cl2N4O2 and a molecular weight of 339.18 g/mol. Its IUPAC name is 1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
PubChem CID167852148
Molecular FormulaC14H12Cl2N4O2
Molecular Weight339.18 g/mol
Exact Mass338.03
IUPAC Name1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
SMILESCn1ncc2cnn(C[C@H](O)c3ccc(Cl)c(Cl)c3)c2c1=O
InChIInChI=1S/C14H12Cl2N4O2/c1-19-14(22)13-9(5-17-19)6-18-20(13)7-12(21)8-2-3-10(15)11(16)4-8/h2-6,12,21H,7H2,1H3/t12-/m0/s1
InChIKeyQPWDUVODKNMHJY-LBPRGKRZSA-N
XLogP2.17
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
CID 97327211
1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
CID 109412072
1-[2-hydroxy-3-(2-methylphenoxy)propyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
CID 109412042
1-[(2S)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
CID 97243275
(4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one
CID 101046383
2-(4-chloro-5-methylpyrazol-1-yl)-1-(4-chlorophenyl)ethanol
CID 109411991
1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-3-hydroxy-2-methylpyridin-4-one
CID 170560138
3-(6-methyl-7-oxopyrazolo[4,5-d]pyridazin-1-yl)-N-phenylpropanamide
CID 75389472
(2R)-1-(5,6-dichloroindazol-1-yl)propan-2-ol
CID 131478181
(4-bromo-1-methylpyrazol-5-yl)-(3,4-dichlorophenyl)methanol
CID 114634413
2-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyethyl]phthalazin-1-one
CID 47556664
1-[2-(2-methoxyphenoxy)ethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
CID 75476502

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one (CID 167852148) is 1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one is Cn1ncc2cnn(C[C@H](O)c3ccc(Cl)c(Cl)c3)c2c1=O.
What is the InChIKey of 1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one?
The InChIKey is QPWDUVODKNMHJY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H12Cl2N4O2/c1-19-14(22)13-9(5-17-19)6-18-20(13)7-12(21)8-2-3-10(15)11(16)4-8/h2-6,12,21H,7H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one?
1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 339.18 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 167852148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).