5-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one

C20H22ClFN6O2 — CID 35757152

IUPAC5-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCCn1c(N2CCN(C(=O)c3c(F)cccc3Cl)CC2)nc2c(C)nn(C)c2c1=O
InChIInChI=1S/C20H22ClFN6O2/c1-4-28-19(30)17-16(12(2)24-25(17)3)23-20(28)27-10-8-26(9-11-27)18(29)15-13(21)6-5-7-14(15)22/h5-7H,4,8-11H2,1-3H3
InChIKeyMOAOSFISBXRVEF-UHFFFAOYSA-N
MW432.89 g/mol
LogP2.21
Rot. Bonds3

About 5-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one

5-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 35757152) has the molecular formula C20H22ClFN6O2 and a molecular weight of 432.89 g/mol. Its IUPAC name is 5-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one
PubChem CID35757152
Molecular FormulaC20H22ClFN6O2
Molecular Weight432.89 g/mol
Exact Mass432.15
IUPAC Name5-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCCn1c(N2CCN(C(=O)c3c(F)cccc3Cl)CC2)nc2c(C)nn(C)c2c1=O
InChIInChI=1S/C20H22ClFN6O2/c1-4-28-19(30)17-16(12(2)24-25(17)3)23-20(28)27-10-8-26(9-11-27)18(29)15-13(21)6-5-7-14(15)22/h5-7H,4,8-11H2,1-3H3
InChIKeyMOAOSFISBXRVEF-UHFFFAOYSA-N
XLogP2.21
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one with MolForge

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Related Compounds

6-ethyl-1,3-dimethyl-5-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyrazolo[4,5-d]pyrimidin-7-one
CID 35757143
6-ethyl-1,3-dimethyl-5-[4-(2-methylpropanoyl)piperazin-1-yl]pyrazolo[4,5-d]pyrimidin-7-one
CID 35757176
4-(6-ethyl-1,3-dimethyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-methylphenyl)piperazine-1-carboxamide
CID 35757170
5-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one
CID 35757193
(2-chloro-6-fluorophenyl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone
CID 113075723
1,3-dimethyl-5-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one
CID 35757284
(2-chloro-6-fluorophenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 36944785
(2-chloro-6-fluorophenyl)-[4-(4-ethylphenyl)piperazin-1-yl]methanone
CID 113075915
N-butyl-4-(1,3-dimethyl-7-oxo-6-propylpyrazolo[4,5-d]pyrimidin-5-yl)piperazine-1-carboxamide
CID 35757276
5-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-1,3-dimethyl-6-propylpyrazolo[4,5-d]pyrimidin-7-one
CID 35758380
(2-chloro-6-fluorophenyl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982384
(2-chloro-6-fluorophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2707486

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one (CID 35757152) is 5-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one is CCn1c(N2CCN(C(=O)c3c(F)cccc3Cl)CC2)nc2c(C)nn(C)c2c1=O.
What is the InChIKey of 5-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is MOAOSFISBXRVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN6O2/c1-4-28-19(30)17-16(12(2)24-25(17)3)23-20(28)27-10-8-26(9-11-27)18(29)15-13(21)6-5-7-14(15)22/h5-7H,4,8-11H2,1-3H3.
What are the key properties of 5-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one?
5-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 432.89 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 35757152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).