N-[4-(4-chlorophenoxy)butyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide

C18H20ClN5O3 — CID 18137954

IUPACN-[4-(4-chlorophenoxy)butyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
SMILESCn1ncc2c(=O)n(CC(=O)NCCCCOc3ccc(Cl)cc3)cnc21
InChIInChI=1S/C18H20ClN5O3/c1-23-17-15(10-22-23)18(26)24(12-21-17)11-16(25)20-8-2-3-9-27-14-6-4-13(19)5-7-14/h4-7,10,12H,2-3,8-9,11H2,1H3,(H,20,25)
InChIKeyNFXCKFYCCBVRME-UHFFFAOYSA-N
MW389.84 g/mol
LogP1.76
Rot. Bonds8

About N-[4-(4-chlorophenoxy)butyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide

N-[4-(4-chlorophenoxy)butyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide (PubChem CID 18137954) has the molecular formula C18H20ClN5O3 and a molecular weight of 389.84 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)butyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenoxy)butyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
PubChem CID18137954
Molecular FormulaC18H20ClN5O3
Molecular Weight389.84 g/mol
Exact Mass389.13
IUPAC NameN-[4-(4-chlorophenoxy)butyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
SMILESCn1ncc2c(=O)n(CC(=O)NCCCCOc3ccc(Cl)cc3)cnc21
InChIInChI=1S/C18H20ClN5O3/c1-23-17-15(10-22-23)18(26)24(12-21-17)11-16(25)20-8-2-3-9-27-14-6-4-13(19)5-7-14/h4-7,10,12H,2-3,8-9,11H2,1H3,(H,20,25)
InChIKeyNFXCKFYCCBVRME-UHFFFAOYSA-N
XLogP1.76
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 25399300
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-propan-2-yloxypropyl)acetamide
CID 24644271
N-[2-(4-methoxyphenyl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 27559368
N-[5-chloro-2-(dimethylamino)phenyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 78807482
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetohydrazide
CID 19616734
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide
CID 39947293
5-[2-(4-chloroanilino)ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 62566016
N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 51288188
N-(3-chloro-4-methylphenyl)-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 17416732
N-[4-(4-fluorophenoxy)butyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 17410333
N-methyl-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 41439109
N-(4-bromophenyl)-3-[[2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]propanamide
CID 55951076

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenoxy)butyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-[4-(4-chlorophenoxy)butyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide (CID 18137954) is N-[4-(4-chlorophenoxy)butyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-[4-(4-chlorophenoxy)butyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-[4-(4-chlorophenoxy)butyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide is Cn1ncc2c(=O)n(CC(=O)NCCCCOc3ccc(Cl)cc3)cnc21.
What is the InChIKey of N-[4-(4-chlorophenoxy)butyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
The InChIKey is NFXCKFYCCBVRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3/c1-23-17-15(10-22-23)18(26)24(12-21-17)11-16(25)20-8-2-3-9-27-14-6-4-13(19)5-7-14/h4-7,10,12H,2-3,8-9,11H2,1H3,(H,20,25).
What are the key properties of N-[4-(4-chlorophenoxy)butyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide?
N-[4-(4-chlorophenoxy)butyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide has a molecular weight of 389.84 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenoxy)butyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 18137954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).