8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione

C16H22N6O3 — CID 22266739

IUPAC8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CCO)c3)nc2n(CCC)c1=O
InChIInChI=1S/C16H22N6O3/c1-3-5-21-14-12(15(24)22(6-4-2)16(21)25)18-13(19-14)11-9-17-20(10-11)7-8-23/h9-10,23H,3-8H2,1-2H3,(H,18,19)
InChIKeyINQKCKHFVYELIY-UHFFFAOYSA-N
MW346.39 g/mol
LogP0.56
Rot. Bonds7

About 8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione

8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 22266739) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID22266739
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CCO)c3)nc2n(CCC)c1=O
InChIInChI=1S/C16H22N6O3/c1-3-5-21-14-12(15(24)22(6-4-2)16(21)25)18-13(19-14)11-9-17-20(10-11)7-8-23/h9-10,23H,3-8H2,1-2H3,(H,18,19)
InChIKeyINQKCKHFVYELIY-UHFFFAOYSA-N
XLogP0.56
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetic acid
CID 22266786
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride
CID 57429672
6-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]pyridine-2-carboxylic acid
CID 11259162
8-[1-[3-(4-aminophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 143868269
3-ethyl-1-propyl-8-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-7H-purine-2,6-dione
CID 11406322
8-(1-benzylpyrazol-4-yl)-1,3-dibutyl-7H-purine-2,6-dione
CID 11524593
8-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11705261
8-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 22266781
8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 11123022
8-[1-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 66892710
1,3-dipropyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione
CID 10029879
8-[1-[[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 22266736

Frequently Asked Questions

What is the IUPAC name of 8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 22266739) is 8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(CCO)c3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is INQKCKHFVYELIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3/c1-3-5-21-14-12(15(24)22(6-4-2)16(21)25)18-13(19-14)11-9-17-20(10-11)7-8-23/h9-10,23H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 346.39 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 22266739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).