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

C25H27ClN4O2 — CID 53049943

IUPAC4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-methylbutyl)benzamide
SMILESCC(C)CCNC(=O)c1ccc(CN2C(=O)CCn3nc(-c4ccc(Cl)cc4)cc32)cc1
InChIInChI=1S/C25H27ClN4O2/c1-17(2)11-13-27-25(32)20-5-3-18(4-6-20)16-29-23-15-22(19-7-9-21(26)10-8-19)28-30(23)14-12-24(29)31/h3-10,15,17H,11-14,16H2,1-2H3,(H,27,32)
InChIKeyKHYHRJRHLUKDDP-UHFFFAOYSA-N
MW450.97 g/mol
LogP4.92
Rot. Bonds7

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

4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-methylbutyl)benzamide (PubChem CID 53049943) has the molecular formula C25H27ClN4O2 and a molecular weight of 450.97 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-methylbutyl)benzamide
PubChem CID53049943
Molecular FormulaC25H27ClN4O2
Molecular Weight450.97 g/mol
Exact Mass450.18
IUPAC Name4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-methylbutyl)benzamide
SMILESCC(C)CCNC(=O)c1ccc(CN2C(=O)CCn3nc(-c4ccc(Cl)cc4)cc32)cc1
InChIInChI=1S/C25H27ClN4O2/c1-17(2)11-13-27-25(32)20-5-3-18(4-6-20)16-29-23-15-22(19-7-9-21(26)10-8-19)28-30(23)14-12-24(29)31/h3-10,15,17H,11-14,16H2,1-2H3,(H,27,32)
InChIKeyKHYHRJRHLUKDDP-UHFFFAOYSA-N
XLogP4.92
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-propylbenzamide
CID 53049940
4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 53003719
4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-cyclohexylbenzamide
CID 53003716
4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[(2-ethoxyphenyl)methyl]benzamide
CID 53049963
2-(4-chlorophenyl)-4-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-5-one
CID 53003708
N-[(4-methylphenyl)methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20920139
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(3-methylbutyl)benzamide
CID 51195030
N-[(2-chlorophenyl)methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20920134
4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-propylsulfanylpropyl)benzamide
CID 53023144
N-[2-(furan-2-yl)ethyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20920161
N-cyclopentyl-4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzamide
CID 53049892
N-[(3-methylphenyl)methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20920142

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-methylbutyl)benzamide?
The IUPAC name of 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-methylbutyl)benzamide (CID 53049943) is 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-methylbutyl)benzamide?
The canonical SMILES for 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-methylbutyl)benzamide is CC(C)CCNC(=O)c1ccc(CN2C(=O)CCn3nc(-c4ccc(Cl)cc4)cc32)cc1.
What is the InChIKey of 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-methylbutyl)benzamide?
The InChIKey is KHYHRJRHLUKDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2/c1-17(2)11-13-27-25(32)20-5-3-18(4-6-20)16-29-23-15-22(19-7-9-21(26)10-8-19)28-30(23)14-12-24(29)31/h3-10,15,17H,11-14,16H2,1-2H3,(H,27,32).
What are the key properties of 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-methylbutyl)benzamide?
4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-methylbutyl)benzamide has a molecular weight of 450.97 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 53049943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).