N-[1-(3-chlorophenyl)ethyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide

C21H18ClN5O2 — CID 18193496

IUPACN-[1-(3-chlorophenyl)ethyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
SMILESCC(NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O)c1cccc(Cl)c1
InChIInChI=1S/C21H18ClN5O2/c1-14(15-6-5-7-16(22)10-15)25-19(28)12-26-13-23-20-18(21(26)29)11-24-27(20)17-8-3-2-4-9-17/h2-11,13-14H,12H2,1H3,(H,25,28)
InChIKeySQTOXLRCWGVYDL-UHFFFAOYSA-N
MW407.86 g/mol
LogP3.11
Rot. Bonds5

About N-[1-(3-chlorophenyl)ethyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide

N-[1-(3-chlorophenyl)ethyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide (PubChem CID 18193496) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
PubChem CID18193496
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
SMILESCC(NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O)c1cccc(Cl)c1
InChIInChI=1S/C21H18ClN5O2/c1-14(15-6-5-7-16(22)10-15)25-19(28)12-26-13-23-20-18(21(26)29)11-24-27(20)17-8-3-2-4-9-17/h2-11,13-14H,12H2,1H3,(H,25,28)
InChIKeySQTOXLRCWGVYDL-UHFFFAOYSA-N
XLogP3.11
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 41290798
2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-methylphenyl)acetamide
CID 7243703
N-[(2-chlorophenyl)methyl]-2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 16799484
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 9463568
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 112770420
N-(4-acetylphenyl)-2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 16799470
N-[1-(3-chlorophenyl)ethyl]-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 18203142
N-[1-(3-chlorophenyl)ethyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 16603785
ethyl 2-[[2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
CID 16799467
N-(3-acetylphenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 7679719
1-(3-chlorophenyl)-5-[2-(4-chlorophenyl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 7243770
2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,5-difluorophenyl)acetamide
CID 112770426

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide (CID 18193496) is N-[1-(3-chlorophenyl)ethyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide is CC(NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The InChIKey is SQTOXLRCWGVYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c1-14(15-6-5-7-16(22)10-15)25-19(28)12-26-13-23-20-18(21(26)29)11-24-27(20)17-8-3-2-4-9-17/h2-11,13-14H,12H2,1H3,(H,25,28).
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
N-[1-(3-chlorophenyl)ethyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide has a molecular weight of 407.86 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 18193496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).