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

C21H23N5O3 — CID 53003687

IUPACN-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
SMILESCc1noc(C)c1CCNC(=O)c1ccc(CN2C(=O)CCn3nccc32)cc1
InChIInChI=1S/C21H23N5O3/c1-14-18(15(2)29-24-14)7-10-22-21(28)17-5-3-16(4-6-17)13-25-19-8-11-23-26(19)12-9-20(25)27/h3-6,8,11H,7,9-10,12-13H2,1-2H3,(H,22,28)
InChIKeyOVPLNENTELFINB-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.40
Rot. Bonds6

About 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

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 (PubChem CID 53003687) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
PubChem CID53003687
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC NameN-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-[(5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
SMILESCc1noc(C)c1CCNC(=O)c1ccc(CN2C(=O)CCn3nccc32)cc1
InChIInChI=1S/C21H23N5O3/c1-14-18(15(2)29-24-14)7-10-22-21(28)17-5-3-16(4-6-17)13-25-19-8-11-23-26(19)12-9-20(25)27/h3-6,8,11H,7,9-10,12-13H2,1-2H3,(H,22,28)
InChIKeyOVPLNENTELFINB-UHFFFAOYSA-N
XLogP2.40
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1noc(C)c1CCNC(=O)c1ccc(CN2C(=O)CCn3nccc32)cc1.
What is the InChIKey of 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?
The InChIKey is OVPLNENTELFINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-14-18(15(2)29-24-14)7-10-22-21(28)17-5-3-16(4-6-17)13-25-19-8-11-23-26(19)12-9-20(25)27/h3-6,8,11H,7,9-10,12-13H2,1-2H3,(H,22,28).
What are the key properties of 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?
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 has a molecular weight of 393.45 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53003687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).