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

C21H27N7O2 — CID 74415522

IUPACN-[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
SMILESCc1cc(NC(=O)C2CCCC2)n(C2NC(=O)C3CNN(c4ccccc4)C3N2)n1
InChIInChI=1S/C21H27N7O2/c1-13-11-17(23-19(29)14-7-5-6-8-14)28(26-13)21-24-18-16(20(30)25-21)12-22-27(18)15-9-3-2-4-10-15/h2-4,9-11,14,16,18,21-22,24H,5-8,12H2,1H3,(H,23,29)(H,25,30)
InChIKeyJUBDXAXFTRBAJK-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.46
Rot. Bonds4

About 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

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 (PubChem CID 74415522) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID74415522
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC NameN-[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
SMILESCc1cc(NC(=O)C2CCCC2)n(C2NC(=O)C3CNN(c4ccccc4)C3N2)n1
InChIInChI=1S/C21H27N7O2/c1-13-11-17(23-19(29)14-7-5-6-8-14)28(26-13)21-24-18-16(20(30)25-21)12-22-27(18)15-9-3-2-4-10-15/h2-4,9-11,14,16,18,21-22,24H,5-8,12H2,1H3,(H,23,29)(H,25,30)
InChIKeyJUBDXAXFTRBAJK-UHFFFAOYSA-N
XLogP1.46
TPSA103.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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]cyclopentanecarboxamide
CID 74526023
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]cyclopentanecarboxamide
CID 74415562
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-(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-[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-[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-propylpentanamide
CID 74536241
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-[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
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(NC(=O)C2CCCC2)n(C2NC(=O)C3CNN(c4ccccc4)C3N2)n1.
What is the InChIKey of 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?
The InChIKey is JUBDXAXFTRBAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-13-11-17(23-19(29)14-7-5-6-8-14)28(26-13)21-24-18-16(20(30)25-21)12-22-27(18)15-9-3-2-4-10-15/h2-4,9-11,14,16,18,21-22,24H,5-8,12H2,1H3,(H,23,29)(H,25,30).
What are the key properties of 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?
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 has a molecular weight of 409.49 g/mol, XLogP of 1.46, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 74415522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).