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

C23H20ClF2N5O3 — CID 53023243

IUPACN-(2-chloro-4-fluorophenyl)-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)Nc1ccc(F)cc1Cl
InChIInChI=1S/C23H20ClF2N5O3/c1-3-31-21-20(13(2)28-31)29(12-19(32)27-18-9-8-16(26)10-17(18)24)23(34)30(22(21)33)11-14-4-6-15(25)7-5-14/h4-10H,3,11-12H2,1-2H3,(H,27,32)
InChIKeyFXPPKBSBCITZEG-UHFFFAOYSA-N
MW487.89 g/mol
LogP3.31
Rot. Bonds6

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

N-(2-chloro-4-fluorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide (PubChem CID 53023243) has the molecular formula C23H20ClF2N5O3 and a molecular weight of 487.89 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
PubChem CID53023243
Molecular FormulaC23H20ClF2N5O3
Molecular Weight487.89 g/mol
Exact Mass487.12
IUPAC NameN-(2-chloro-4-fluorophenyl)-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)Nc1ccc(F)cc1Cl
InChIInChI=1S/C23H20ClF2N5O3/c1-3-31-21-20(13(2)28-31)29(12-19(32)27-18-9-8-16(26)10-17(18)24)23(34)30(22(21)33)11-14-4-6-15(25)7-5-14/h4-10H,3,11-12H2,1-2H3,(H,27,32)
InChIKeyFXPPKBSBCITZEG-UHFFFAOYSA-N
XLogP3.31
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.89
LogP ≤ 53.31
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
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-[(4-chlorophenyl)methyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53050880
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
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
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
N-(2,4-difluorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide
CID 20974665
2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 53043189
2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 53023251
N-(2-chlorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide
CID 22425354
N-(2-chloro-4-fluorophenyl)-2-(5,11-dimethyl-2-oxo-10-thia-1,4,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5,8,11-tetraen-4-yl)acetamide
CID 53019645

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide?
The IUPAC name of 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) is N-(2-chloro-4-fluorophenyl)-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-(2-chloro-4-fluorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-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)Nc1ccc(F)cc1Cl.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide?
The InChIKey is FXPPKBSBCITZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N5O3/c1-3-31-21-20(13(2)28-31)29(12-19(32)27-18-9-8-16(26)10-17(18)24)23(34)30(22(21)33)11-14-4-6-15(25)7-5-14/h4-10H,3,11-12H2,1-2H3,(H,27,32).
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide?
N-(2-chloro-4-fluorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide has a molecular weight of 487.89 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 53023243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).