2-chloro-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-6-fluorobenzamide

C24H25ClFN7O2 — CID 74533149

IUPAC2-chloro-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-6-fluorobenzamide
SMILESCc1cc(NC(=O)c2c(F)cccc2Cl)n(C2NC(=O)C3CNN(c4ccc(C)c(C)c4)C3N2)n1
InChIInChI=1S/C24H25ClFN7O2/c1-12-7-8-15(9-13(12)2)32-21-16(11-27-32)22(34)30-24(29-21)33-19(10-14(3)31-33)28-23(35)20-17(25)5-4-6-18(20)26/h4-10,16,21,24,27,29H,11H2,1-3H3,(H,28,35)(H,30,34)
InChIKeyPPXCUZVRJYWPPX-UHFFFAOYSA-N
MW497.96 g/mol
LogP3.00
Rot. Bonds4

About 2-chloro-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-6-fluorobenzamide

2-chloro-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-6-fluorobenzamide (PubChem CID 74533149) has the molecular formula C24H25ClFN7O2 and a molecular weight of 497.96 g/mol. Its IUPAC name is 2-chloro-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-6-fluorobenzamide
PubChem CID74533149
Molecular FormulaC24H25ClFN7O2
Molecular Weight497.96 g/mol
Exact Mass497.17
IUPAC Name2-chloro-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-6-fluorobenzamide
SMILESCc1cc(NC(=O)c2c(F)cccc2Cl)n(C2NC(=O)C3CNN(c4ccc(C)c(C)c4)C3N2)n1
InChIInChI=1S/C24H25ClFN7O2/c1-12-7-8-15(9-13(12)2)32-21-16(11-27-32)22(34)30-24(29-21)33-19(10-14(3)31-33)28-23(35)20-17(25)5-4-6-18(20)26/h4-10,16,21,24,27,29H,11H2,1-3H3,(H,28,35)(H,30,34)
InChIKeyPPXCUZVRJYWPPX-UHFFFAOYSA-N
XLogP3.00
TPSA103.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-chloro-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-6-fluorobenzamide with MolForge

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Related Compounds

N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 74533159
2-chloro-6-fluoro-N-[5-methyl-2-(4-methyl-6-oxo-1,3-diazinan-2-yl)pyrazol-3-yl]benzamide
CID 78713973
N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(3-methoxyphenoxy)acetamide
CID 74533142
N-[2-[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-propylpentanamide
CID 74536241
N-[5-methyl-2-[1-(4-methylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrazol-3-yl]cyclopentanecarboxamide
CID 74526023
N-[5-methyl-2-(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]cyclopentanecarboxamide
CID 74415522
N-[2-[1-(4-fluorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide
CID 74415579
N-[2-[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methylphenoxy)acetamide
CID 74532959
N-[5-methyl-2-(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-1-benzofuran-2-carboxamide
CID 74415555
N-[5-methyl-2-(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-4-oxochromene-2-carboxamide
CID 74532567
N-[5-methyl-2-[1-(4-methylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-phenoxyacetamide
CID 74526032
N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-thiophen-2-ylacetamide
CID 74776650

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-6-fluorobenzamide (CID 74533149) is 2-chloro-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-6-fluorobenzamide is Cc1cc(NC(=O)c2c(F)cccc2Cl)n(C2NC(=O)C3CNN(c4ccc(C)c(C)c4)C3N2)n1.
What is the InChIKey of 2-chloro-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-6-fluorobenzamide?
The InChIKey is PPXCUZVRJYWPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN7O2/c1-12-7-8-15(9-13(12)2)32-21-16(11-27-32)22(34)30-24(29-21)33-19(10-14(3)31-33)28-23(35)20-17(25)5-4-6-18(20)26/h4-10,16,21,24,27,29H,11H2,1-3H3,(H,28,35)(H,30,34).
What are the key properties of 2-chloro-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-6-fluorobenzamide?
2-chloro-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-6-fluorobenzamide has a molecular weight of 497.96 g/mol, XLogP of 3.00, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-6-fluorobenzamide is sourced from PubChem (CID 74533149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).