4-[[2-(3-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(2-phenylethyl)benzamide

C28H25ClN4O2 — CID 53049862

IUPAC4-[[2-(3-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(2-phenylethyl)benzamide
SMILESO=C(NCCc1ccccc1)c1ccc(CN2C(=O)CCn3nc(-c4cccc(Cl)c4)cc32)cc1
InChIInChI=1S/C28H25ClN4O2/c29-24-8-4-7-23(17-24)25-18-26-32(27(34)14-16-33(26)31-25)19-21-9-11-22(12-10-21)28(35)30-15-13-20-5-2-1-3-6-20/h1-12,17-18H,13-16,19H2,(H,30,35)
InChIKeyCQRKJTYEDXONRD-UHFFFAOYSA-N
MW484.99 g/mol
LogP5.11
Rot. Bonds7

About 4-[[2-(3-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(2-phenylethyl)benzamide

4-[[2-(3-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(2-phenylethyl)benzamide (PubChem CID 53049862) has the molecular formula C28H25ClN4O2 and a molecular weight of 484.99 g/mol. Its IUPAC name is 4-[[2-(3-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name4-[[2-(3-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(2-phenylethyl)benzamide
PubChem CID53049862
Molecular FormulaC28H25ClN4O2
Molecular Weight484.99 g/mol
Exact Mass484.17
IUPAC Name4-[[2-(3-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(2-phenylethyl)benzamide
SMILESO=C(NCCc1ccccc1)c1ccc(CN2C(=O)CCn3nc(-c4cccc(Cl)c4)cc32)cc1
InChIInChI=1S/C28H25ClN4O2/c29-24-8-4-7-23(17-24)25-18-26-32(27(34)14-16-33(26)31-25)19-21-9-11-22(12-10-21)28(35)30-15-13-20-5-2-1-3-6-20/h1-12,17-18H,13-16,19H2,(H,30,35)
InChIKeyCQRKJTYEDXONRD-UHFFFAOYSA-N
XLogP5.11
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.99
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(2-phenylethyl)benzamide?
The IUPAC name of 4-[[2-(3-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(2-phenylethyl)benzamide (CID 53049862) is 4-[[2-(3-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 4-[[2-(3-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 4-[[2-(3-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(2-phenylethyl)benzamide is O=C(NCCc1ccccc1)c1ccc(CN2C(=O)CCn3nc(-c4cccc(Cl)c4)cc32)cc1.
What is the InChIKey of 4-[[2-(3-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(2-phenylethyl)benzamide?
The InChIKey is CQRKJTYEDXONRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O2/c29-24-8-4-7-23(17-24)25-18-26-32(27(34)14-16-33(26)31-25)19-21-9-11-22(12-10-21)28(35)30-15-13-20-5-2-1-3-6-20/h1-12,17-18H,13-16,19H2,(H,30,35).
What are the key properties of 4-[[2-(3-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(2-phenylethyl)benzamide?
4-[[2-(3-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(2-phenylethyl)benzamide has a molecular weight of 484.99 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 53049862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).