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

C21H23ClN6O2 — CID 11495611

IUPAC8-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4Cl)c3)nc2n(CCC)c1=O
InChIInChI=1S/C21H23ClN6O2/c1-3-9-27-19-17(20(29)28(10-4-2)21(27)30)24-18(25-19)15-11-23-26(13-15)12-14-7-5-6-8-16(14)22/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,24,25)
InChIKeyARWUBYOBJLESLG-UHFFFAOYSA-N
MW426.91 g/mol
LogP3.27
Rot. Bonds7

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

8-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 11495611) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is 8-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID11495611
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC Name8-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4Cl)c3)nc2n(CCC)c1=O
InChIInChI=1S/C21H23ClN6O2/c1-3-9-27-19-17(20(29)28(10-4-2)21(27)30)24-18(25-19)15-11-23-26(13-15)12-14-7-5-6-8-16(14)22/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,24,25)
InChIKeyARWUBYOBJLESLG-UHFFFAOYSA-N
XLogP3.27
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione with MolForge

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Related Compounds

Cvt-6883
CID 11270783
8-(4-Chloro-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 323305
1-ethyl-8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-1H-purine-2,6(3H,7H)-dione
CID 11774068
8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 9822488
8-[1-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 44236421
6-(aminomethyl)-5-(2,4-dichlorophenyl)-N-(1,3-dimethyl-1H-pyrazol-5-yl)-7-methylimidazo[1,2-a]pyrimidine-2-carboxamide
CID 46899752
6-(aminomethyl)-5-(2,4-dichlorophenyl)-N-(1-ethyl-1H-pyrazol-5-yl)-7-methylimidazo(1,2-a)pyrimidine-2-carboxamide
CID 46899938
8-[1-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 66894241
Fenprinast
CID 53669
8-(1-((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)-1H-pyrazol-4-yl)-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
CID 11705261
7-(2-Chloro-benzyl)-1,3-dimethyl-8-(4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-3,7-dihydro-purine-2,6-dione
CID 648665
A2B receptor antagonist 1
CID 9821879

Frequently Asked Questions

What is the IUPAC name of 8-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 11495611) is 8-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4Cl)c3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is ARWUBYOBJLESLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c1-3-9-27-19-17(20(29)28(10-4-2)21(27)30)24-18(25-19)15-11-23-26(13-15)12-14-7-5-6-8-16(14)22/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,24,25).
What are the key properties of 8-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 426.91 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 11495611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).