1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one

C14H13N5O4 — CID 97327211

IUPAC1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
SMILESCn1ncc2cnn(C[C@@H](O)c3cccc([N+](=O)[O-])c3)c2c1=O
InChIInChI=1S/C14H13N5O4/c1-17-14(21)13-10(6-15-17)7-16-18(13)8-12(20)9-3-2-4-11(5-9)19(22)23/h2-7,12,20H,8H2,1H3/t12-/m1/s1
InChIKeyVEWBKFJOQGZBTL-GFCCVEGCSA-N
MW315.29 g/mol
LogP0.77
Rot. Bonds4

About 1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one

1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one (PubChem CID 97327211) has the molecular formula C14H13N5O4 and a molecular weight of 315.29 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
PubChem CID97327211
Molecular FormulaC14H13N5O4
Molecular Weight315.29 g/mol
Exact Mass315.10
IUPAC Name1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
SMILESCn1ncc2cnn(C[C@@H](O)c3cccc([N+](=O)[O-])c3)c2c1=O
InChIInChI=1S/C14H13N5O4/c1-17-14(21)13-10(6-15-17)7-16-18(13)8-12(20)9-3-2-4-11(5-9)19(22)23/h2-7,12,20H,8H2,1H3/t12-/m1/s1
InChIKeyVEWBKFJOQGZBTL-GFCCVEGCSA-N
XLogP0.77
TPSA116.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyridazin-3-one
CID 84591304
(1S)-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1-(3-nitrophenyl)ethanol
CID 97157264
(1R)-2-[3-methyl-5-(3-methylphenyl)-1,2,4-triazol-1-yl]-1-(3-nitrophenyl)ethanol
CID 97327246
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
2-(2-methylimidazol-1-yl)-1-(3-nitrophenyl)ethanol
CID 75432602
1-(3-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanol
CID 109411677
(2S)-1-(6-nitroindazol-1-yl)propan-2-ol
CID 106932950
(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propan-1-ol
CID 125489284
(4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one
CID 102374268
(1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol
CID 101169098
1-(6-nitroindazol-1-yl)butan-2-ol
CID 60884485
1-[(2S)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
CID 97243275

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one (CID 97327211) is 1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one is Cn1ncc2cnn(C[C@@H](O)c3cccc([N+](=O)[O-])c3)c2c1=O.
What is the InChIKey of 1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one?
The InChIKey is VEWBKFJOQGZBTL-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H13N5O4/c1-17-14(21)13-10(6-15-17)7-16-18(13)8-12(20)9-3-2-4-11(5-9)19(22)23/h2-7,12,20H,8H2,1H3/t12-/m1/s1.
What are the key properties of 1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one?
1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 315.29 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 97327211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).