8-(1-benzylpyrazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione

C17H16N6O2 — CID 11493754

IUPAC8-(1-benzylpyrazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(C)c1=O
InChIInChI=1S/C17H16N6O2/c1-21-15-13(16(24)22(2)17(21)25)19-14(20-15)12-8-18-23(10-12)9-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,19,20)
InChIKeyMCZMFSIUZOSVRA-UHFFFAOYSA-N
MW336.36 g/mol
LogP0.87
Rot. Bonds3

About 8-(1-benzylpyrazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione

8-(1-benzylpyrazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 11493754) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 8-(1-benzylpyrazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(1-benzylpyrazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID11493754
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name8-(1-benzylpyrazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(C)c1=O
InChIInChI=1S/C17H16N6O2/c1-21-15-13(16(24)22(2)17(21)25)19-14(20-15)12-8-18-23(10-12)9-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,19,20)
InChIKeyMCZMFSIUZOSVRA-UHFFFAOYSA-N
XLogP0.87
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-(1-benzylpyrazol-4-yl)-1,3-dibutyl-7H-purine-2,6-dione
CID 11524593
8-(1-benzylpyrazol-4-yl)-2-piperidin-1-yl-1-propyl-7H-purin-6-one
CID 46913175
8-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11705261
2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]-N-(2-phenylethyl)acetamide
CID 1259059
3-ethyl-1-propyl-8-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-7H-purine-2,6-dione
CID 11406322
6-(1-benzylpyrazol-4-yl)-1,3-dipropyl-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11326776
6-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]pyridine-2-carboxylic acid
CID 11259162
1,3-dimethyl-8-[4-[(methyldiazenyl)methyl]phenyl]-7H-purine-2,6-dione
CID 21285790
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetic acid
CID 22266786
5-propyl-7-(trifluoromethyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one
CID 155669475
2-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-5-propyl-3H-imidazo[2,1-b]purin-4-one
CID 155669483
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride
CID 57429672

Frequently Asked Questions

What is the IUPAC name of 8-(1-benzylpyrazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(1-benzylpyrazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione (CID 11493754) is 8-(1-benzylpyrazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(1-benzylpyrazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(1-benzylpyrazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(C)c1=O.
What is the InChIKey of 8-(1-benzylpyrazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is MCZMFSIUZOSVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-21-15-13(16(24)22(2)17(21)25)19-14(20-15)12-8-18-23(10-12)9-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,19,20).
What are the key properties of 8-(1-benzylpyrazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione?
8-(1-benzylpyrazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 336.36 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-benzylpyrazol-4-yl)-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 11493754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).