N-[2-[1-(4-fluorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide

C20H13FN8O5 — CID 74415597

IUPACN-[2-[1-(4-fluorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc([N+](=O)[O-])o2)n(C2=NC(=O)C3C=NN(c4ccc(F)cc4)C3=N2)n1
InChIInChI=1S/C20H13FN8O5/c1-10-8-15(23-19(31)14-6-7-16(34-14)29(32)33)28(26-10)20-24-17-13(18(30)25-20)9-22-27(17)12-4-2-11(21)3-5-12/h2-9,13H,1H3,(H,23,31)
InChIKeyQQRRQHMSYBYSAT-UHFFFAOYSA-N
MW464.37 g/mol
LogP2.35
Rot. Bonds4

About N-[2-[1-(4-fluorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide

N-[2-[1-(4-fluorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide (PubChem CID 74415597) has the molecular formula C20H13FN8O5 and a molecular weight of 464.37 g/mol. Its IUPAC name is N-[2-[1-(4-fluorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[1-(4-fluorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide
PubChem CID74415597
Molecular FormulaC20H13FN8O5
Molecular Weight464.37 g/mol
Exact Mass464.10
IUPAC NameN-[2-[1-(4-fluorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc([N+](=O)[O-])o2)n(C2=NC(=O)C3C=NN(c4ccc(F)cc4)C3=N2)n1
InChIInChI=1S/C20H13FN8O5/c1-10-8-15(23-19(31)14-6-7-16(34-14)29(32)33)28(26-10)20-24-17-13(18(30)25-20)9-22-27(17)12-4-2-11(21)3-5-12/h2-9,13H,1H3,(H,23,31)
InChIKeyQQRRQHMSYBYSAT-UHFFFAOYSA-N
XLogP2.35
TPSA160.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-chloro-4-fluoro-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 75119337
N-[2-[1-(3-chlorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]thiophene-2-carboxamide
CID 74776677
4-bromo-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 75119272
4-chloro-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 75119269
3-bromo-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 75119271
4-(diethylsulfamoyl)-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 75119319
3,4-diethoxy-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 75119265
N-(3,5-dimethylphenyl)-5-nitrofuran-2-carboxamide
CID 757048
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide
CID 27378401
4-butyl-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]cyclohexane-1-carboxamide
CID 75119244
5-nitro-N-(2,4,6-trimethylphenyl)furan-2-carboxamide
CID 17146023
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[5-methyl-2-(1-methyl-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]acetamide
CID 75119431

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-fluorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[2-[1-(4-fluorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide (CID 74415597) is N-[2-[1-(4-fluorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[2-[1-(4-fluorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[2-[1-(4-fluorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide is Cc1cc(NC(=O)c2ccc([N+](=O)[O-])o2)n(C2=NC(=O)C3C=NN(c4ccc(F)cc4)C3=N2)n1.
What is the InChIKey of N-[2-[1-(4-fluorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide?
The InChIKey is QQRRQHMSYBYSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN8O5/c1-10-8-15(23-19(31)14-6-7-16(34-14)29(32)33)28(26-10)20-24-17-13(18(30)25-20)9-22-27(17)12-4-2-11(21)3-5-12/h2-9,13H,1H3,(H,23,31).
What are the key properties of N-[2-[1-(4-fluorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide?
N-[2-[1-(4-fluorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide has a molecular weight of 464.37 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-fluorophenyl)-4-oxo-3aH-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 74415597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).