N-[(4-chlorophenyl)methyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide

C24H23ClFN5O3 — CID 53050880

IUPACN-[(4-chlorophenyl)methyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
SMILESCCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C24H23ClFN5O3/c1-3-31-22-21(15(2)28-31)29(14-20(32)27-12-16-4-8-18(25)9-5-16)24(34)30(23(22)33)13-17-6-10-19(26)11-7-17/h4-11H,3,12-14H2,1-2H3,(H,27,32)
InChIKeyXGXKIZAGRQYXQP-UHFFFAOYSA-N
MW483.93 g/mol
LogP2.85
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide

N-[(4-chlorophenyl)methyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide (PubChem CID 53050880) has the molecular formula C24H23ClFN5O3 and a molecular weight of 483.93 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
PubChem CID53050880
Molecular FormulaC24H23ClFN5O3
Molecular Weight483.93 g/mol
Exact Mass483.15
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
SMILESCCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C24H23ClFN5O3/c1-3-31-22-21(15(2)28-31)29(14-20(32)27-12-16-4-8-18(25)9-5-16)24(34)30(23(22)33)13-17-6-10-19(26)11-7-17/h4-11H,3,12-14H2,1-2H3,(H,27,32)
InChIKeyXGXKIZAGRQYXQP-UHFFFAOYSA-N
XLogP2.85
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 53023229
N-(2-chloro-4-fluorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53023243
2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2-methylphenyl)acetamide
CID 53050859
N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53050874
2-(6-benzyl-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 53050830
1-ethyl-4-[(3-fluorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidine-5,7-dione
CID 53050847
1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione
CID 93052395
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 41240480
2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 20892238
2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]-N-(3-methylbutyl)acetamide
CID 53003826
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 7659841
2-(3-benzyl-7-cyclopentyl-2,6-dioxopurin-1-yl)-N-[(4-chlorophenyl)methyl]acetamide
CID 4012970

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide (CID 53050880) is N-[(4-chlorophenyl)methyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide is CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide?
The InChIKey is XGXKIZAGRQYXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O3/c1-3-31-22-21(15(2)28-31)29(14-20(32)27-12-16-4-8-18(25)9-5-16)24(34)30(23(22)33)13-17-6-10-19(26)11-7-17/h4-11H,3,12-14H2,1-2H3,(H,27,32).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide has a molecular weight of 483.93 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 53050880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).