1,3-dimethyl-5-[4-(3-phenylpropanoyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one

C23H30N6O2 — CID 35757264

IUPAC1,3-dimethyl-5-[4-(3-phenylpropanoyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCn1c(N2CCN(C(=O)CCc3ccccc3)CC2)nc2c(C)nn(C)c2c1=O
InChIInChI=1S/C23H30N6O2/c1-4-12-29-22(31)21-20(17(2)25-26(21)3)24-23(29)28-15-13-27(14-16-28)19(30)11-10-18-8-6-5-7-9-18/h5-9H,4,10-16H2,1-3H3
InChIKeyGJHYFIGXPCAIMT-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.13
Rot. Bonds6

About 1,3-dimethyl-5-[4-(3-phenylpropanoyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one

1,3-dimethyl-5-[4-(3-phenylpropanoyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 35757264) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1,3-dimethyl-5-[4-(3-phenylpropanoyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[4-(3-phenylpropanoyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one
PubChem CID35757264
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name1,3-dimethyl-5-[4-(3-phenylpropanoyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCn1c(N2CCN(C(=O)CCc3ccccc3)CC2)nc2c(C)nn(C)c2c1=O
InChIInChI=1S/C23H30N6O2/c1-4-12-29-22(31)21-20(17(2)25-26(21)3)24-23(29)28-15-13-27(14-16-28)19(30)11-10-18-8-6-5-7-9-18/h5-9H,4,10-16H2,1-3H3
InChIKeyGJHYFIGXPCAIMT-UHFFFAOYSA-N
XLogP2.13
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-5-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one
CID 35757284
5-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-1,3-dimethyl-6-propylpyrazolo[4,5-d]pyrimidin-7-one
CID 35758380
N-butyl-4-(1,3-dimethyl-7-oxo-6-propylpyrazolo[4,5-d]pyrimidin-5-yl)piperazine-1-carboxamide
CID 35757276
4-(6-ethyl-1,3-dimethyl-7-oxopyrazolo[4,5-d]pyrimidin-5-yl)-N-(2-methylphenyl)piperazine-1-carboxamide
CID 35757170
6-ethyl-1,3-dimethyl-5-[4-(2-methylpropanoyl)piperazin-1-yl]pyrazolo[4,5-d]pyrimidin-7-one
CID 35757176
5-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-6-ethyl-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-one
CID 35757152
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
3-phenyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 48867078
ethane;1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 90907944
1-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 150799132
1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 56699712
4-methyl-2-[4-(3-phenylpropanoyl)piperazin-1-yl]pyrido[3,4-b]pyrazin-3-one
CID 53194606

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[4-(3-phenylpropanoyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 1,3-dimethyl-5-[4-(3-phenylpropanoyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one (CID 35757264) is 1,3-dimethyl-5-[4-(3-phenylpropanoyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 1,3-dimethyl-5-[4-(3-phenylpropanoyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 1,3-dimethyl-5-[4-(3-phenylpropanoyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one is CCCn1c(N2CCN(C(=O)CCc3ccccc3)CC2)nc2c(C)nn(C)c2c1=O.
What is the InChIKey of 1,3-dimethyl-5-[4-(3-phenylpropanoyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is GJHYFIGXPCAIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-4-12-29-22(31)21-20(17(2)25-26(21)3)24-23(29)28-15-13-27(14-16-28)19(30)11-10-18-8-6-5-7-9-18/h5-9H,4,10-16H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-[4-(3-phenylpropanoyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one?
1,3-dimethyl-5-[4-(3-phenylpropanoyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 422.53 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[4-(3-phenylpropanoyl)piperazin-1-yl]-6-propylpyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 35757264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).