4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

C21H27N5O2 — CID 50759144

IUPAC4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCC1)c1ccc(CN2C(=O)CCn3nccc32)cc1
InChIInChI=1S/C21H27N5O2/c27-20-9-15-26-19(8-11-23-26)25(20)16-17-4-6-18(7-5-17)21(28)22-10-3-14-24-12-1-2-13-24/h4-8,11H,1-3,9-10,12-16H2,(H,22,28)
InChIKeyYXCZSIVTYVXBHK-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.04
Rot. Bonds7

About 4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 50759144) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
PubChem CID50759144
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCC1)c1ccc(CN2C(=O)CCn3nccc32)cc1
InChIInChI=1S/C21H27N5O2/c27-20-9-15-26-19(8-11-23-26)25(20)16-17-4-6-18(7-5-17)21(28)22-10-3-14-24-12-1-2-13-24/h4-8,11H,1-3,9-10,12-16H2,(H,22,28)
InChIKeyYXCZSIVTYVXBHK-UHFFFAOYSA-N
XLogP2.04
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20920002
N-cyclopropyl-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20919984
4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]-N-propan-2-ylbenzamide
CID 20919982
4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoic acid
CID 20885436
N-[2-(1-adamantyl)ethyl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 53049844
N-[(4-methoxyphenyl)methyl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 53023090
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 53003687
N-(2,3-dimethylcyclohexyl)-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20919998
methyl 2-[[4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzoyl]amino]benzoate
CID 53023091
4-(2,3-dihydroindol-1-ylmethyl)-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 28569389
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 100585329
N-[(2R)-1-(furan-2-yl)propan-2-yl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 93052356

Frequently Asked Questions

What is the IUPAC name of 4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The IUPAC name of 4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (CID 50759144) is 4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.
What is the SMILES notation for 4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The canonical SMILES for 4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is O=C(NCCCN1CCCC1)c1ccc(CN2C(=O)CCn3nccc32)cc1.
What is the InChIKey of 4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
The InChIKey is YXCZSIVTYVXBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c27-20-9-15-26-19(8-11-23-26)25(20)16-17-4-6-18(7-5-17)21(28)22-10-3-14-24-12-1-2-13-24/h4-8,11H,1-3,9-10,12-16H2,(H,22,28).
What are the key properties of 4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?
4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 381.48 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 50759144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).