5-[2-(azepan-1-yl)-2-oxoethyl]-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one

C19H20ClN5O2 — CID 7243697

IUPAC5-[2-(azepan-1-yl)-2-oxoethyl]-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O)N1CCCCCC1
InChIInChI=1S/C19H20ClN5O2/c20-14-6-5-7-15(10-14)25-18-16(11-22-25)19(27)24(13-21-18)12-17(26)23-8-3-1-2-4-9-23/h5-7,10-11,13H,1-4,8-9,12H2
InChIKeyRMDVUNQXWKUTRN-UHFFFAOYSA-N
MW385.86 g/mol
LogP2.64
Rot. Bonds3

About 5-[2-(azepan-1-yl)-2-oxoethyl]-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one

5-[2-(azepan-1-yl)-2-oxoethyl]-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 7243697) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is 5-[2-(azepan-1-yl)-2-oxoethyl]-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[2-(azepan-1-yl)-2-oxoethyl]-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID7243697
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC Name5-[2-(azepan-1-yl)-2-oxoethyl]-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O)N1CCCCCC1
InChIInChI=1S/C19H20ClN5O2/c20-14-6-5-7-15(10-14)25-18-16(11-22-25)19(27)24(13-21-18)12-17(26)23-8-3-1-2-4-9-23/h5-7,10-11,13H,1-4,8-9,12H2
InChIKeyRMDVUNQXWKUTRN-UHFFFAOYSA-N
XLogP2.64
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 7118509
5-[2-(azepan-1-yl)-2-oxoethyl]-1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 1433777
1-(3-chlorophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 16799450
1-(4-fluorophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 1088450
5-[2-(azocan-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 27893711
1-(3-chlorophenyl)-5-[2-(4-chlorophenyl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 7243770
5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 7087494
N-[(2-chlorophenyl)methyl]-2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 16799484
1-(3-chlorophenyl)-5-[(3-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 7243768
2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-methylphenyl)acetamide
CID 7243703
2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,5-difluorophenyl)acetamide
CID 112770426
N-(4-acetylphenyl)-2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 16799470

Frequently Asked Questions

What is the IUPAC name of 5-[2-(azepan-1-yl)-2-oxoethyl]-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[2-(azepan-1-yl)-2-oxoethyl]-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 7243697) is 5-[2-(azepan-1-yl)-2-oxoethyl]-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[2-(azepan-1-yl)-2-oxoethyl]-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[2-(azepan-1-yl)-2-oxoethyl]-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one is O=C(Cn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O)N1CCCCCC1.
What is the InChIKey of 5-[2-(azepan-1-yl)-2-oxoethyl]-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is RMDVUNQXWKUTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2/c20-14-6-5-7-15(10-14)25-18-16(11-22-25)19(27)24(13-21-18)12-17(26)23-8-3-1-2-4-9-23/h5-7,10-11,13H,1-4,8-9,12H2.
What are the key properties of 5-[2-(azepan-1-yl)-2-oxoethyl]-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-[2-(azepan-1-yl)-2-oxoethyl]-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 385.86 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azepan-1-yl)-2-oxoethyl]-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 7243697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).