8-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-3-methyl-1H-pyrazol-2-ium-5-yl]-7H-purine

C20H22ClN6O+ — CID 123758916

IUPAC8-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-3-methyl-1H-pyrazol-2-ium-5-yl]-7H-purine
SMILESCc1cc(-c2nc3ncncc3[nH]2)[nH][n+]1Cc1cc(Cl)ccc1OCC(C)C
InChIInChI=1S/C20H21ClN6O/c1-12(2)10-28-18-5-4-15(21)7-14(18)9-27-13(3)6-16(26-27)20-24-17-8-22-11-23-19(17)25-20/h4-8,11-12H,9-10H2,1-3H3,(H,22,23,24,25,26)/p+1
InChIKeyPOWGPHZQFBUVFS-UHFFFAOYSA-O
MW397.89 g/mol
LogP3.68
Rot. Bonds6

About 8-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-3-methyl-1H-pyrazol-2-ium-5-yl]-7H-purine

8-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-3-methyl-1H-pyrazol-2-ium-5-yl]-7H-purine (PubChem CID 123758916) has the molecular formula C20H22ClN6O+ and a molecular weight of 397.89 g/mol. Its IUPAC name is 8-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-3-methyl-1H-pyrazol-2-ium-5-yl]-7H-purine.

Molecular Properties

Compound Name8-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-3-methyl-1H-pyrazol-2-ium-5-yl]-7H-purine
PubChem CID123758916
Molecular FormulaC20H22ClN6O+
Molecular Weight397.89 g/mol
Exact Mass397.15
IUPAC Name8-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-3-methyl-1H-pyrazol-2-ium-5-yl]-7H-purine
SMILESCc1cc(-c2nc3ncncc3[nH]2)[nH][n+]1Cc1cc(Cl)ccc1OCC(C)C
InChIInChI=1S/C20H21ClN6O/c1-12(2)10-28-18-5-4-15(21)7-14(18)9-27-13(3)6-16(26-27)20-24-17-8-22-11-23-19(17)25-20/h4-8,11-12H,9-10H2,1-3H3,(H,22,23,24,25,26)/p+1
InChIKeyPOWGPHZQFBUVFS-UHFFFAOYSA-O
XLogP3.68
TPSA83.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-3-methyl-1H-pyrazol-2-ium-5-yl]-7H-purine?
The IUPAC name of 8-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-3-methyl-1H-pyrazol-2-ium-5-yl]-7H-purine (CID 123758916) is 8-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-3-methyl-1H-pyrazol-2-ium-5-yl]-7H-purine.
What is the SMILES notation for 8-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-3-methyl-1H-pyrazol-2-ium-5-yl]-7H-purine?
The canonical SMILES for 8-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-3-methyl-1H-pyrazol-2-ium-5-yl]-7H-purine is Cc1cc(-c2nc3ncncc3[nH]2)[nH][n+]1Cc1cc(Cl)ccc1OCC(C)C.
What is the InChIKey of 8-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-3-methyl-1H-pyrazol-2-ium-5-yl]-7H-purine?
The InChIKey is POWGPHZQFBUVFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21ClN6O/c1-12(2)10-28-18-5-4-15(21)7-14(18)9-27-13(3)6-16(26-27)20-24-17-8-22-11-23-19(17)25-20/h4-8,11-12H,9-10H2,1-3H3,(H,22,23,24,25,26)/p+1.
What are the key properties of 8-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-3-methyl-1H-pyrazol-2-ium-5-yl]-7H-purine?
8-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-3-methyl-1H-pyrazol-2-ium-5-yl]-7H-purine has a molecular weight of 397.89 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-3-methyl-1H-pyrazol-2-ium-5-yl]-7H-purine is sourced from PubChem (CID 123758916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).