5-[(3,4-dichlorophenyl)methylamino]-1-(4-methoxybut-2-enyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one

C17H17Cl2N5O2 — CID 154941817

IUPAC5-[(3,4-dichlorophenyl)methylamino]-1-(4-methoxybut-2-enyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCOCC=CCn1ncc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21
InChIInChI=1S/C17H17Cl2N5O2/c1-26-7-3-2-6-24-15-14(10-21-24)22-17(23-16(15)25)20-9-11-4-5-12(18)13(19)8-11/h2-5,8,10H,6-7,9H2,1H3,(H2,20,22,23,25)
InChIKeyUWZRKBCWHDHYMD-UHFFFAOYSA-N
MW394.26 g/mol
LogP3.24
Rot. Bonds7

About 5-[(3,4-dichlorophenyl)methylamino]-1-(4-methoxybut-2-enyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[(3,4-dichlorophenyl)methylamino]-1-(4-methoxybut-2-enyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 154941817) has the molecular formula C17H17Cl2N5O2 and a molecular weight of 394.26 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-1-(4-methoxybut-2-enyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methylamino]-1-(4-methoxybut-2-enyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID154941817
Molecular FormulaC17H17Cl2N5O2
Molecular Weight394.26 g/mol
Exact Mass393.08
IUPAC Name5-[(3,4-dichlorophenyl)methylamino]-1-(4-methoxybut-2-enyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCOCC=CCn1ncc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21
InChIInChI=1S/C17H17Cl2N5O2/c1-26-7-3-2-6-24-15-14(10-21-24)22-17(23-16(15)25)20-9-11-4-5-12(18)13(19)8-11/h2-5,8,10H,6-7,9H2,1H3,(H2,20,22,23,25)
InChIKeyUWZRKBCWHDHYMD-UHFFFAOYSA-N
XLogP3.24
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(3,4-dichlorophenyl)methylamino]-1-(2-methoxyethoxymethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 151107940
1-benzyl-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606667
5-[(3,4-dichlorophenyl)methylamino]-1-propan-2-yl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 151925371
methyl 2-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethoxy]acetate
CID 154606635
5-[(3,4-dichlorophenyl)methylamino]-1-[2-(iodoamino)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 155014392
1-[2-(2-aminoethoxy)ethyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride
CID 154606593
5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-methylsulfonylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606873
5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-dihydroxypropan-2-yl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 150408456
5-[(3,4-dichlorophenyl)methylamino]-1-(pyrrolidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606858
5-[(3,4-dichlorophenyl)methylamino]-1-(1,3-oxazol-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 151126599
5-[(3,4-dichlorophenyl)methylamino]-1-(2-piperazin-1-ylethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606905
2-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]guanidine;hydrochloride
CID 154606717

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-(4-methoxybut-2-enyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-(4-methoxybut-2-enyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 154941817) is 5-[(3,4-dichlorophenyl)methylamino]-1-(4-methoxybut-2-enyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylamino]-1-(4-methoxybut-2-enyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-1-(4-methoxybut-2-enyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is COCC=CCn1ncc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methylamino]-1-(4-methoxybut-2-enyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is UWZRKBCWHDHYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N5O2/c1-26-7-3-2-6-24-15-14(10-21-24)22-17(23-16(15)25)20-9-11-4-5-12(18)13(19)8-11/h2-5,8,10H,6-7,9H2,1H3,(H2,20,22,23,25).
What are the key properties of 5-[(3,4-dichlorophenyl)methylamino]-1-(4-methoxybut-2-enyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[(3,4-dichlorophenyl)methylamino]-1-(4-methoxybut-2-enyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 394.26 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methylamino]-1-(4-methoxybut-2-enyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 154941817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).