N'-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3-phenylpropyl)oxamide

C22H24N6O3 — CID 73340006

IUPACN'-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3-phenylpropyl)oxamide
SMILESCc1cc(NC(=O)C(=O)NCCCc2ccccc2)n(C2=NC(=O)C3CCCC3=N2)n1
InChIInChI=1S/C22H24N6O3/c1-14-13-18(28(27-14)22-24-17-11-5-10-16(17)19(29)26-22)25-21(31)20(30)23-12-6-9-15-7-3-2-4-8-15/h2-4,7-8,13,16H,5-6,9-12H2,1H3,(H,23,30)(H,25,31)
InChIKeySMALYPQOSSCUDP-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.86
Rot. Bonds5

About N'-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3-phenylpropyl)oxamide

N'-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3-phenylpropyl)oxamide (PubChem CID 73340006) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is N'-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3-phenylpropyl)oxamide.

Molecular Properties

Compound NameN'-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3-phenylpropyl)oxamide
PubChem CID73340006
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC NameN'-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3-phenylpropyl)oxamide
SMILESCc1cc(NC(=O)C(=O)NCCCc2ccccc2)n(C2=NC(=O)C3CCCC3=N2)n1
InChIInChI=1S/C22H24N6O3/c1-14-13-18(28(27-14)22-24-17-11-5-10-16(17)19(29)26-22)25-21(31)20(30)23-12-6-9-15-7-3-2-4-8-15/h2-4,7-8,13,16H,5-6,9-12H2,1H3,(H,23,30)(H,25,31)
InChIKeySMALYPQOSSCUDP-UHFFFAOYSA-N
XLogP1.86
TPSA117.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxyphenyl)methyl]-N'-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]oxamide
CID 73339996
ethyl 2-[[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]amino]-2-oxoacetate
CID 78715844
N'-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(oxolan-2-ylmethyl)oxamide
CID 73339991
N-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]pentanamide
CID 78715775
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-oxoacetamide
CID 73339977
N-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-2-(4-methylpiperidin-1-yl)-2-oxoacetamide
CID 73339975
1-cyclohexyl-3-[5-methyl-2-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-3-yl]urea
CID 74925017
N-[1-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide
CID 74783866
2-(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)-N-(3-phenylpropyl)acetamide
CID 53033337
2-[(3aR)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-phenylpropyl)acetamide
CID 98265770
2-[(3aS)-4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl]-N-(3-phenylpropyl)acetamide
CID 98265769
N-[3-cyclopropyl-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]-2-(4-methoxyphenyl)acetamide
CID 74802004

Frequently Asked Questions

What is the IUPAC name of N'-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3-phenylpropyl)oxamide?
The IUPAC name of N'-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3-phenylpropyl)oxamide (CID 73340006) is N'-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3-phenylpropyl)oxamide.
What is the SMILES notation for N'-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3-phenylpropyl)oxamide?
The canonical SMILES for N'-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3-phenylpropyl)oxamide is Cc1cc(NC(=O)C(=O)NCCCc2ccccc2)n(C2=NC(=O)C3CCCC3=N2)n1.
What is the InChIKey of N'-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3-phenylpropyl)oxamide?
The InChIKey is SMALYPQOSSCUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-14-13-18(28(27-14)22-24-17-11-5-10-16(17)19(29)26-22)25-21(31)20(30)23-12-6-9-15-7-3-2-4-8-15/h2-4,7-8,13,16H,5-6,9-12H2,1H3,(H,23,30)(H,25,31).
What are the key properties of N'-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3-phenylpropyl)oxamide?
N'-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3-phenylpropyl)oxamide has a molecular weight of 420.47 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-methyl-2-(4-oxo-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]-N-(3-phenylpropyl)oxamide is sourced from PubChem (CID 73340006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).