3-nitro-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide

C19H14N6O4 — CID 135634013

IUPAC3-nitro-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide
SMILESO=C(NCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H14N6O4/c26-18(12-5-4-8-14(9-12)25(28)29)20-11-16-22-17-15(19(27)23-16)10-21-24(17)13-6-2-1-3-7-13/h1-10H,11H2,(H,20,26)(H,22,23,27)
InChIKeyFQGRVMPVKRXRLZ-UHFFFAOYSA-N
MW390.36 g/mol
LogP1.95
Rot. Bonds5

About 3-nitro-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide

3-nitro-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide (PubChem CID 135634013) has the molecular formula C19H14N6O4 and a molecular weight of 390.36 g/mol. Its IUPAC name is 3-nitro-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide
PubChem CID135634013
Molecular FormulaC19H14N6O4
Molecular Weight390.36 g/mol
Exact Mass390.11
IUPAC Name3-nitro-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide
SMILESO=C(NCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H14N6O4/c26-18(12-5-4-8-14(9-12)25(28)29)20-11-16-22-17-15(19(27)23-16)10-21-24(17)13-6-2-1-3-7-13/h1-10H,11H2,(H,20,26)(H,22,23,27)
InChIKeyFQGRVMPVKRXRLZ-UHFFFAOYSA-N
XLogP1.95
TPSA135.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-benzyl-3-nitro(11C)benzamide
CID 71606846
N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 24549001
3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-phenylpropanamide
CID 135677117
N-cyclohexyl-3-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methylcarbamoylamino]propanamide
CID 135654257
N-[(5-benzoylthiophen-2-yl)methyl]-3-nitrobenzamide
CID 90612908
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide
CID 719296
3-[4-oxo-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzoic acid
CID 135884608
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
N-[[2-(hydroxymethyl)phenyl]methyl]-3-nitrobenzamide
CID 110902363
3-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide
CID 17163934
N-[1-(3-nitrophenyl)ethylideneamino]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 154792686
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanoate
CID 135739478

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide?
The IUPAC name of 3-nitro-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide (CID 135634013) is 3-nitro-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide.
What is the SMILES notation for 3-nitro-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide?
The canonical SMILES for 3-nitro-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide is O=C(NCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide?
The InChIKey is FQGRVMPVKRXRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O4/c26-18(12-5-4-8-14(9-12)25(28)29)20-11-16-22-17-15(19(27)23-16)10-21-24(17)13-6-2-1-3-7-13/h1-10H,11H2,(H,20,26)(H,22,23,27).
What are the key properties of 3-nitro-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide?
3-nitro-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide has a molecular weight of 390.36 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]benzamide is sourced from PubChem (CID 135634013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).