N-[1-(3-nitrophenyl)ethylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine

C19H15N7O2 — CID 154792686

IUPACN-[1-(3-nitrophenyl)ethylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(=NNc1ncnc2c1cnn2-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H15N7O2/c1-13(14-6-5-9-16(10-14)26(27)28)23-24-18-17-11-22-25(19(17)21-12-20-18)15-7-3-2-4-8-15/h2-12H,1H3,(H,20,21,24)
InChIKeyHWUNVEXQGBJOSE-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.56
Rot. Bonds5

About N-[1-(3-nitrophenyl)ethylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine

N-[1-(3-nitrophenyl)ethylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 154792686) has the molecular formula C19H15N7O2 and a molecular weight of 373.38 g/mol. Its IUPAC name is N-[1-(3-nitrophenyl)ethylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(3-nitrophenyl)ethylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID154792686
Molecular FormulaC19H15N7O2
Molecular Weight373.38 g/mol
Exact Mass373.13
IUPAC NameN-[1-(3-nitrophenyl)ethylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(=NNc1ncnc2c1cnn2-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H15N7O2/c1-13(14-6-5-9-16(10-14)26(27)28)23-24-18-17-11-22-25(19(17)21-12-20-18)15-7-3-2-4-8-15/h2-12H,1H3,(H,20,21,24)
InChIKeyHWUNVEXQGBJOSE-UHFFFAOYSA-N
XLogP3.56
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-(3-nitrophenyl)ethylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine
CID 19662001
3-ethyl-2-[(2Z)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]quinazolin-4-one
CID 8983492
N-methyl-2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide
CID 43215057
2-chloro-N-[5-methyl-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazol-3-yl]-5-nitrobenzamide
CID 41241905
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid
CID 3974625
2-chloro-5-nitro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene
CID 71593660
4-nitro-2-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)diazenyl]methyl]phenol
CID 91898187
4-(4-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 167971445
1-(4-nitrophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 1423093
N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
3-nitro-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide
CID 135634013
N'-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide
CID 17017298

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-nitrophenyl)ethylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[1-(3-nitrophenyl)ethylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine (CID 154792686) is N-[1-(3-nitrophenyl)ethylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-(3-nitrophenyl)ethylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-(3-nitrophenyl)ethylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine is CC(=NNc1ncnc2c1cnn2-c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(3-nitrophenyl)ethylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is HWUNVEXQGBJOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O2/c1-13(14-6-5-9-16(10-14)26(27)28)23-24-18-17-11-22-25(19(17)21-12-20-18)15-7-3-2-4-8-15/h2-12H,1H3,(H,20,21,24).
What are the key properties of N-[1-(3-nitrophenyl)ethylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
N-[1-(3-nitrophenyl)ethylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 373.38 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-nitrophenyl)ethylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 154792686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).