2,3-dimethoxy-5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol

C20H18N6O3 — CID 72636247

IUPAC2,3-dimethoxy-5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
SMILESCOc1cc(C=NNc2ncnc3c2cnn3-c2ccccc2)cc(O)c1OC
InChIInChI=1S/C20H18N6O3/c1-28-17-9-13(8-16(27)18(17)29-2)10-23-25-19-15-11-24-26(20(15)22-12-21-19)14-6-4-3-5-7-14/h3-12,27H,1-2H3,(H,21,22,25)
InChIKeyCOFNWPVXKHWSPR-UHFFFAOYSA-N
MW390.40 g/mol
LogP2.98
Rot. Bonds6

About 2,3-dimethoxy-5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol

2,3-dimethoxy-5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol (PubChem CID 72636247) has the molecular formula C20H18N6O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is 2,3-dimethoxy-5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2,3-dimethoxy-5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
PubChem CID72636247
Molecular FormulaC20H18N6O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Name2,3-dimethoxy-5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
SMILESCOc1cc(C=NNc2ncnc3c2cnn3-c2ccccc2)cc(O)c1OC
InChIInChI=1S/C20H18N6O3/c1-28-17-9-13(8-16(27)18(17)29-2)10-23-25-19-15-11-24-26(20(15)22-12-21-19)14-6-4-3-5-7-14/h3-12,27H,1-2H3,(H,21,22,25)
InChIKeyCOFNWPVXKHWSPR-UHFFFAOYSA-N
XLogP2.98
TPSA106.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(dimethylamino)phenyl]methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 3741959
1-(4-methoxyphenyl)-N-(pyridin-4-ylmethylideneamino)pyrazolo[3,4-d]pyrimidin-4-amine
CID 78416977
2,4-dibromo-6-[(Z)-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 135873537
1-(3-methoxyphenyl)-N-[(2-methoxy-4-pyridinyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
CID 77313057
N-[(6-amino-3-pyridinyl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 86601909
N',N'-dimethyl-N-[5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-pyridinyl]ethane-1,2-diamine
CID 72636240
N-[(3-methylphenyl)methylideneamino]-1-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 175967320
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 135699371
N-(2,3-dihydro-1-benzofuran-5-ylmethylideneamino)-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 77313168
N-[(E)-1H-indol-3-ylmethylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 142854342
4-[(Z)-[(6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 136690221
4-methoxy-2-[1-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]phenol
CID 133287820

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol?
The IUPAC name of 2,3-dimethoxy-5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol (CID 72636247) is 2,3-dimethoxy-5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2,3-dimethoxy-5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 2,3-dimethoxy-5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol is COc1cc(C=NNc2ncnc3c2cnn3-c2ccccc2)cc(O)c1OC.
What is the InChIKey of 2,3-dimethoxy-5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol?
The InChIKey is COFNWPVXKHWSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3/c1-28-17-9-13(8-16(27)18(17)29-2)10-23-25-19-15-11-24-26(20(15)22-12-21-19)14-6-4-3-5-7-14/h3-12,27H,1-2H3,(H,21,22,25).
What are the key properties of 2,3-dimethoxy-5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol?
2,3-dimethoxy-5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol has a molecular weight of 390.40 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 72636247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).