6-[4-(1-tert-butylpyrazol-4-yl)phenoxy]-5-methyl-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-one

C22H26N6O2 — CID 138679557

IUPAC6-[4-(1-tert-butylpyrazol-4-yl)phenoxy]-5-methyl-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)n1ncc2c(=O)n(C)c(Oc3ccc(-c4cnn(C(C)(C)C)c4)cc3)nc21
InChIInChI=1S/C22H26N6O2/c1-14(2)28-19-18(12-24-28)20(29)26(6)21(25-19)30-17-9-7-15(8-10-17)16-11-23-27(13-16)22(3,4)5/h7-14H,1-6H3
InChIKeyGYNULWGWDFVVOA-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.12
Rot. Bonds4

About 6-[4-(1-tert-butylpyrazol-4-yl)phenoxy]-5-methyl-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-one

6-[4-(1-tert-butylpyrazol-4-yl)phenoxy]-5-methyl-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 138679557) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 6-[4-(1-tert-butylpyrazol-4-yl)phenoxy]-5-methyl-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[4-(1-tert-butylpyrazol-4-yl)phenoxy]-5-methyl-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID138679557
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name6-[4-(1-tert-butylpyrazol-4-yl)phenoxy]-5-methyl-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)n1ncc2c(=O)n(C)c(Oc3ccc(-c4cnn(C(C)(C)C)c4)cc3)nc21
InChIInChI=1S/C22H26N6O2/c1-14(2)28-19-18(12-24-28)20(29)26(6)21(25-19)30-17-9-7-15(8-10-17)16-11-23-27(13-16)22(3,4)5/h7-14H,1-6H3
InChIKeyGYNULWGWDFVVOA-UHFFFAOYSA-N
XLogP4.12
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-[4-(1-ethyl-5-methylpyrazol-4-yl)phenoxy]-5-methyl-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-one
CID 138679383
6-[[6-(1,5-dimethylpyrazol-4-yl)-3-pyridinyl]oxy]-5-methyl-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-one
CID 138679597
6-[4-(1,2-dimethylimidazol-4-yl)-2-fluorophenoxy]-5-methyl-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-one
CID 138679439
6-[4-(1-cyclopropylpyrazol-4-yl)phenoxy]-5-methyl-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidin-4-one
CID 138679374
6-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methyl-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-one
CID 138679351
1-(2-methoxyethyl)-4-[4-(4-methoxyphenoxy)phenyl]pyrazole
CID 166333732
methyl 6-(4-methylphenyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46693200
6-[4-(2,4-dimethyl-1,3-oxazol-5-yl)phenoxy]-5-methyl-1-[(3R)-oxan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one
CID 138679493
4-(4-methoxyphenyl)-1-methylpyrazole
CID 4101323
11-[(4-methoxyphenyl)methyl]-12-methyl-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
CID 118956522
1-tert-butyl-4-(4-fluorophenoxy)pyrazole
CID 117229577
6-propan-2-yl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 22401693

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-tert-butylpyrazol-4-yl)phenoxy]-5-methyl-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[4-(1-tert-butylpyrazol-4-yl)phenoxy]-5-methyl-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-one (CID 138679557) is 6-[4-(1-tert-butylpyrazol-4-yl)phenoxy]-5-methyl-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[4-(1-tert-butylpyrazol-4-yl)phenoxy]-5-methyl-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[4-(1-tert-butylpyrazol-4-yl)phenoxy]-5-methyl-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-one is CC(C)n1ncc2c(=O)n(C)c(Oc3ccc(-c4cnn(C(C)(C)C)c4)cc3)nc21.
What is the InChIKey of 6-[4-(1-tert-butylpyrazol-4-yl)phenoxy]-5-methyl-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is GYNULWGWDFVVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-14(2)28-19-18(12-24-28)20(29)26(6)21(25-19)30-17-9-7-15(8-10-17)16-11-23-27(13-16)22(3,4)5/h7-14H,1-6H3.
What are the key properties of 6-[4-(1-tert-butylpyrazol-4-yl)phenoxy]-5-methyl-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-one?
6-[4-(1-tert-butylpyrazol-4-yl)phenoxy]-5-methyl-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 406.49 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-tert-butylpyrazol-4-yl)phenoxy]-5-methyl-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 138679557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).