8-(1-methylpyrazol-3-yl)-3-propyl-7H-purine-2,6-dione

C12H14N6O2 — CID 136785876

IUPAC8-(1-methylpyrazol-3-yl)-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccn(C)n3)nc21
InChIInChI=1S/C12H14N6O2/c1-3-5-18-10-8(11(19)15-12(18)20)13-9(14-10)7-4-6-17(2)16-7/h4,6H,3,5H2,1-2H3,(H,13,14)(H,15,19,20)
InChIKeyYCRVCMFBDHQJLW-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.22
Rot. Bonds3

About 8-(1-methylpyrazol-3-yl)-3-propyl-7H-purine-2,6-dione

8-(1-methylpyrazol-3-yl)-3-propyl-7H-purine-2,6-dione (PubChem CID 136785876) has the molecular formula C12H14N6O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is 8-(1-methylpyrazol-3-yl)-3-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(1-methylpyrazol-3-yl)-3-propyl-7H-purine-2,6-dione
PubChem CID136785876
Molecular FormulaC12H14N6O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Name8-(1-methylpyrazol-3-yl)-3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccn(C)n3)nc21
InChIInChI=1S/C12H14N6O2/c1-3-5-18-10-8(11(19)15-12(18)20)13-9(14-10)7-4-6-17(2)16-7/h4,6H,3,5H2,1-2H3,(H,13,14)(H,15,19,20)
InChIKeyYCRVCMFBDHQJLW-UHFFFAOYSA-N
XLogP0.22
TPSA101.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-(2-methyl-1,3-thiazol-4-yl)-3-propyl-7H-purine-2,6-dione
CID 115925487
8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione
CID 91980635
8-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-3-propyl-7H-purine-2,6-dione
CID 167939861
8-(3-ethylthiophen-2-yl)-3-propyl-7H-purine-2,6-dione
CID 115925490
8-(3-methyl-2-pyridinyl)-3-propyl-7H-purine-2,6-dione
CID 115925509
8-(3-methoxythiophen-2-yl)-3-propyl-7H-purine-2,6-dione
CID 115925521
8-(1-methylpyrazol-3-yl)-3,7-dihydropurine-2,6-dione
CID 136980722
3-ethyl-8-(1,2-oxazol-3-yl)-7H-purine-2,6-dione
CID 136926833
8-(1-aminoethyl)-3-propyl-7H-purine-2,6-dione
CID 82465287
8-[1-(oxolan-3-ylmethyl)triazol-4-yl]-3-propyl-7H-purine-2,6-dione
CID 167883001
3-ethyl-8-(4-ethylphenyl)-7H-purine-2,6-dione
CID 115600488
3-ethyl-8-(6-methyl-3-pyridinyl)-7H-purine-2,6-dione
CID 115925584

Frequently Asked Questions

What is the IUPAC name of 8-(1-methylpyrazol-3-yl)-3-propyl-7H-purine-2,6-dione?
The IUPAC name of 8-(1-methylpyrazol-3-yl)-3-propyl-7H-purine-2,6-dione (CID 136785876) is 8-(1-methylpyrazol-3-yl)-3-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(1-methylpyrazol-3-yl)-3-propyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(1-methylpyrazol-3-yl)-3-propyl-7H-purine-2,6-dione is CCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccn(C)n3)nc21.
What is the InChIKey of 8-(1-methylpyrazol-3-yl)-3-propyl-7H-purine-2,6-dione?
The InChIKey is YCRVCMFBDHQJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2/c1-3-5-18-10-8(11(19)15-12(18)20)13-9(14-10)7-4-6-17(2)16-7/h4,6H,3,5H2,1-2H3,(H,13,14)(H,15,19,20).
What are the key properties of 8-(1-methylpyrazol-3-yl)-3-propyl-7H-purine-2,6-dione?
8-(1-methylpyrazol-3-yl)-3-propyl-7H-purine-2,6-dione has a molecular weight of 274.28 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-methylpyrazol-3-yl)-3-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 136785876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).