8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione

C21H18ClN7O3 — CID 22266759

IUPAC8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cc(-c5ccc(Cl)cc5)on4)c3)[nH]c2c1=O
InChIInChI=1S/C21H18ClN7O3/c1-2-7-29-20(30)17-19(26-21(29)31)25-18(24-17)13-9-23-28(10-13)11-15-8-16(32-27-15)12-3-5-14(22)6-4-12/h3-6,8-10H,2,7,11H2,1H3,(H,24,25)(H,26,31)
InChIKeyKFTSTPKLPSPVSO-UHFFFAOYSA-N
MW451.87 g/mol
LogP3.04
Rot. Bonds6

About 8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione

8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione (PubChem CID 22266759) has the molecular formula C21H18ClN7O3 and a molecular weight of 451.87 g/mol. Its IUPAC name is 8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione
PubChem CID22266759
Molecular FormulaC21H18ClN7O3
Molecular Weight451.87 g/mol
Exact Mass451.12
IUPAC Name8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione
SMILESCCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cc(-c5ccc(Cl)cc5)on4)c3)[nH]c2c1=O
InChIInChI=1S/C21H18ClN7O3/c1-2-7-29-20(30)17-19(26-21(29)31)25-18(24-17)13-9-23-28(10-13)11-15-8-16(32-27-15)12-3-5-14(22)6-4-12/h3-6,8-10H,2,7,11H2,1H3,(H,24,25)(H,26,31)
InChIKeyKFTSTPKLPSPVSO-UHFFFAOYSA-N
XLogP3.04
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.87
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

8-(1-((5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl)methyl)-1H-pyrazol-4-yl)-1-propyl-1H-purine-2,6(3H,7H)-dione
CID 10226014
1-methyl-4-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 67388111
4-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 67388758
1,3-dipropyl-8-(1-((5-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-3-yl)methyl)-1H-pyrazol-4-yl)-1H-purine-2,6(3H,7H)-dione
CID 10029879
1-butyl-8-(1-((5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl)methyl)-1H-pyrazol-4-yl)-1H-purine-2,6(3H,7H)-dione
CID 10310768
8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-3-ethyl-1-propyl-7H-purine-2,6-dione
CID 11420226
1,3-dipropyl-8-(1-((5-(4-(trifluoromethyl)phenyl)isoxazol-3-yl)methyl)-1H-pyrazol-4-yl)-1H-purine-2,6(3H,7H)-dione
CID 11466670
8-(1-((5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl)methyl)-1H-pyrazol-4-yl)-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
CID 11698898
3-ethyl-1-propyl-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione
CID 22266732
8-(1-((5-(4-chlorophenyl)isoxazol-3-yl)methyl)-1H-pyrazol-4-yl)-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
CID 22266738
8-[1-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-3-ethyl-1-propyl-7H-purine-2,6-dione
CID 22266740
1-isobutyl-8-(1-((5-phenylisoxazol-3-yl)methyl)-1H-pyrazol-4-yl)-1H-purine-2,6(3H,7H)-dione
CID 22266742

Frequently Asked Questions

What is the IUPAC name of 8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione (CID 22266759) is 8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione is CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cc(-c5ccc(Cl)cc5)on4)c3)[nH]c2c1=O.
What is the InChIKey of 8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione?
The InChIKey is KFTSTPKLPSPVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN7O3/c1-2-7-29-20(30)17-19(26-21(29)31)25-18(24-17)13-9-23-28(10-13)11-15-8-16(32-27-15)12-3-5-14(22)6-4-12/h3-6,8-10H,2,7,11H2,1H3,(H,24,25)(H,26,31).
What are the key properties of 8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione?
8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione has a molecular weight of 451.87 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1-propyl-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 22266759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).