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

C24H26ClN7O3 — CID 74532959

IUPACN-[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
SMILESCc1ccc(OCC(=O)Nc2cc(C)nn2C2NC(=O)C3CNN(c4ccc(Cl)cc4)C3N2)cc1
InChIInChI=1S/C24H26ClN7O3/c1-14-3-9-18(10-4-14)35-13-21(33)27-20-11-15(2)30-32(20)24-28-22-19(23(34)29-24)12-26-31(22)17-7-5-16(25)6-8-17/h3-11,19,22,24,26,28H,12-13H2,1-2H3,(H,27,33)(H,29,34)
InChIKeyMUEGFIYKCMJJIK-UHFFFAOYSA-N
MW495.97 g/mol
LogP2.31
Rot. Bonds6

About 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

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 (PubChem CID 74532959) has the molecular formula C24H26ClN7O3 and a molecular weight of 495.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID74532959
Molecular FormulaC24H26ClN7O3
Molecular Weight495.97 g/mol
Exact Mass495.18
IUPAC NameN-[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
SMILESCc1ccc(OCC(=O)Nc2cc(C)nn2C2NC(=O)C3CNN(c4ccc(Cl)cc4)C3N2)cc1
InChIInChI=1S/C24H26ClN7O3/c1-14-3-9-18(10-4-14)35-13-21(33)27-20-11-15(2)30-32(20)24-28-22-19(23(34)29-24)12-26-31(22)17-7-5-16(25)6-8-17/h3-11,19,22,24,26,28H,12-13H2,1-2H3,(H,27,33)(H,29,34)
InChIKeyMUEGFIYKCMJJIK-UHFFFAOYSA-N
XLogP2.31
TPSA112.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-naphthalen-2-yloxyacetamide
CID 74415534
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-(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-[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-[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
N-[3-cyclopropyl-1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-2-(4-methylphenoxy)acetamide
CID 74801949
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
N-[5-methyl-2-(1-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-(3-methylphenyl)acetamide
CID 75119311
2-(2,4-dichlorophenoxy)-N-[2-(4,5-dimethyl-6-oxo-1,3-diazinan-2-yl)-5-methylpyrazol-3-yl]acetamide
CID 74753944
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(OCC(=O)Nc2cc(C)nn2C2NC(=O)C3CNN(c4ccc(Cl)cc4)C3N2)cc1.
What is the InChIKey of 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?
The InChIKey is MUEGFIYKCMJJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O3/c1-14-3-9-18(10-4-14)35-13-21(33)27-20-11-15(2)30-32(20)24-28-22-19(23(34)29-24)12-26-31(22)17-7-5-16(25)6-8-17/h3-11,19,22,24,26,28H,12-13H2,1-2H3,(H,27,33)(H,29,34).
What are the key properties of 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?
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 has a molecular weight of 495.97 g/mol, XLogP of 2.31, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 74532959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).