1-[3-(1-benzylpyrazol-4-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione

C23H27ClN6O2 — CID 59395887

IUPAC1-[3-(1-benzylpyrazol-4-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione
SMILESCCCCCn1c(=O)n(CCCc2cnn(Cc3ccccc3)c2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C23H27ClN6O2/c1-2-3-7-12-29-20-19(26-22(24)27-20)21(31)30(23(29)32)13-8-11-18-14-25-28(16-18)15-17-9-5-4-6-10-17/h4-6,9-10,14,16H,2-3,7-8,11-13,15H2,1H3,(H,26,27)
InChIKeyIPDPKCYSPDTDIZ-UHFFFAOYSA-N
MW454.96 g/mol
LogP3.61
Rot. Bonds10

About 1-[3-(1-benzylpyrazol-4-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione

1-[3-(1-benzylpyrazol-4-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione (PubChem CID 59395887) has the molecular formula C23H27ClN6O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is 1-[3-(1-benzylpyrazol-4-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-[3-(1-benzylpyrazol-4-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione
PubChem CID59395887
Molecular FormulaC23H27ClN6O2
Molecular Weight454.96 g/mol
Exact Mass454.19
IUPAC Name1-[3-(1-benzylpyrazol-4-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione
SMILESCCCCCn1c(=O)n(CCCc2cnn(Cc3ccccc3)c2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C23H27ClN6O2/c1-2-3-7-12-29-20-19(26-22(24)27-20)21(31)30(23(29)32)13-8-11-18-14-25-28(16-18)15-17-9-5-4-6-10-17/h4-6,9-10,14,16H,2-3,7-8,11-13,15H2,1H3,(H,26,27)
InChIKeyIPDPKCYSPDTDIZ-UHFFFAOYSA-N
XLogP3.61
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-chloro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione
CID 59405352
8-(1-benzylpyrazol-4-yl)-1,3-dibutyl-7H-purine-2,6-dione
CID 11524593
benzyl 5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanoate
CID 59405405
8-chloro-1-[3-(4-methylsulfonylphenyl)propyl]-3-pentyl-7H-purine-2,6-dione
CID 59405120
2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethyl N-benzylcarbamate
CID 59405128
6-chloro-1-pentyl-3-[3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 59405111
8-chloro-1-[4-[4-(methylamino)phenyl]butyl]-3-pentyl-7H-purine-2,6-dione
CID 143405389
8-chloro-3-pentyl-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-7H-purine-2,6-dione
CID 59395420
1-[3-(1-benzothiophen-2-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione
CID 59405329
1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)propyl]-3-butyl-8-chloro-7H-purine-2,6-dione
CID 59395874
2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethylcarbamic acid
CID 68516999
3-butyl-8-chloro-1-[4-(5-phenyl-1,3-oxazol-2-yl)butyl]-7H-purine-2,6-dione
CID 59395513

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzylpyrazol-4-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione?
The IUPAC name of 1-[3-(1-benzylpyrazol-4-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione (CID 59395887) is 1-[3-(1-benzylpyrazol-4-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione.
What is the SMILES notation for 1-[3-(1-benzylpyrazol-4-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione?
The canonical SMILES for 1-[3-(1-benzylpyrazol-4-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione is CCCCCn1c(=O)n(CCCc2cnn(Cc3ccccc3)c2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 1-[3-(1-benzylpyrazol-4-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione?
The InChIKey is IPDPKCYSPDTDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O2/c1-2-3-7-12-29-20-19(26-22(24)27-20)21(31)30(23(29)32)13-8-11-18-14-25-28(16-18)15-17-9-5-4-6-10-17/h4-6,9-10,14,16H,2-3,7-8,11-13,15H2,1H3,(H,26,27).
What are the key properties of 1-[3-(1-benzylpyrazol-4-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione?
1-[3-(1-benzylpyrazol-4-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione has a molecular weight of 454.96 g/mol, XLogP of 3.61, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-benzylpyrazol-4-yl)propyl]-8-chloro-3-pentyl-7H-purine-2,6-dione is sourced from PubChem (CID 59395887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).