1-tert-butyl-5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-6-methylpyrazolo[5,4-d]pyrimidin-4-one

C23H29ClN6O2 — CID 16881745

IUPAC1-tert-butyl-5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-6-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(cnn2C(C)(C)C)c(=O)n1CCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H29ClN6O2/c1-16-26-21-19(15-25-30(21)23(2,3)4)22(32)29(16)9-8-20(31)28-12-10-27(11-13-28)18-7-5-6-17(24)14-18/h5-7,14-15H,8-13H2,1-4H3
InChIKeyQTIZBZAXJYNMEM-UHFFFAOYSA-N
MW456.98 g/mol
LogP3.05
Rot. Bonds4

About 1-tert-butyl-5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-6-methylpyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-6-methylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 16881745) has the molecular formula C23H29ClN6O2 and a molecular weight of 456.98 g/mol. Its IUPAC name is 1-tert-butyl-5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-6-methylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-6-methylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID16881745
Molecular FormulaC23H29ClN6O2
Molecular Weight456.98 g/mol
Exact Mass456.20
IUPAC Name1-tert-butyl-5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-6-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(cnn2C(C)(C)C)c(=O)n1CCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H29ClN6O2/c1-16-26-21-19(15-25-30(21)23(2,3)4)22(32)29(16)9-8-20(31)28-12-10-27(11-13-28)18-7-5-6-17(24)14-18/h5-7,14-15H,8-13H2,1-4H3
InChIKeyQTIZBZAXJYNMEM-UHFFFAOYSA-N
XLogP3.05
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-tert-butyl-6-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 16881743
1-(4-fluorophenyl)-6-methyl-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 16882521
1-tert-butyl-5-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-6-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 16881738
5-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-3-methylpyridazino[4,5-b]indol-4-one
CID 53022856
5-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-1-(4-fluorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 16882679
5-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 16882909
3-[4-(3-chlorophenyl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 109017492
3-(1-tert-butyl-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-methylbutyl)propanamide
CID 16881762
3-(1-tert-butyl-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-pyridin-4-ylpropanamide
CID 16881879
1-[4-(3-chlorophenyl)piperazin-1-yl]-5-hydroxypentan-1-one
CID 79016503
3-(1-tert-butyl-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 16881898
1-[3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoyl]piperidine-4-carboxamide
CID 16882684

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-6-methylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-6-methylpyrazolo[5,4-d]pyrimidin-4-one (CID 16881745) is 1-tert-butyl-5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-6-methylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-6-methylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-6-methylpyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(cnn2C(C)(C)C)c(=O)n1CCC(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-tert-butyl-5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-6-methylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is QTIZBZAXJYNMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O2/c1-16-26-21-19(15-25-30(21)23(2,3)4)22(32)29(16)9-8-20(31)28-12-10-27(11-13-28)18-7-5-6-17(24)14-18/h5-7,14-15H,8-13H2,1-4H3.
What are the key properties of 1-tert-butyl-5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-6-methylpyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-6-methylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 456.98 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-6-methylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 16881745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).