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

C23H18F3N7O3 — CID 22266751

IUPAC1-(cyclopropylmethyl)-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c2nc(-c3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5)on4)c3)[nH]c2c(=O)n1CC1CC1
InChIInChI=1S/C23H18F3N7O3/c24-23(25,26)15-5-3-13(4-6-15)17-7-16(31-36-17)11-32-10-14(8-27-32)19-28-18-20(29-19)30-22(35)33(21(18)34)9-12-1-2-12/h3-8,10,12H,1-2,9,11H2,(H,28,29)(H,30,35)
InChIKeyIBGNDMUTTAHMDK-UHFFFAOYSA-N
MW497.44 g/mol
LogP3.41
Rot. Bonds6

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

1-(cyclopropylmethyl)-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione (PubChem CID 22266751) has the molecular formula C23H18F3N7O3 and a molecular weight of 497.44 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione
PubChem CID22266751
Molecular FormulaC23H18F3N7O3
Molecular Weight497.44 g/mol
Exact Mass497.14
IUPAC Name1-(cyclopropylmethyl)-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c2nc(-c3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5)on4)c3)[nH]c2c(=O)n1CC1CC1
InChIInChI=1S/C23H18F3N7O3/c24-23(25,26)15-5-3-13(4-6-15)17-7-16(31-36-17)11-32-10-14(8-27-32)19-28-18-20(29-19)30-22(35)33(21(18)34)9-12-1-2-12/h3-8,10,12H,1-2,9,11H2,(H,28,29)(H,30,35)
InChIKeyIBGNDMUTTAHMDK-UHFFFAOYSA-N
XLogP3.41
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Razaxaban Hydrochloride
CID 204101
Razaxaban
CID 204102
1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidine-5,7-dione
CID 23646316
1-(3-aminobenzo[d]isoxazol-5-yl)-N-(4-(2-((dimethylamino)methyl)-1H-imidazol-1-yl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 10118358
Aminobenzisoxazole 11b
CID 10141691
Aminobenzisoxazole 43
CID 10183471
Aminobenzisoxazole 12
CID 10239342
Aminobenzisoxazole 11a
CID 11320069
US11098041, Example 144
CID 121249690
Aminobenzisoxazole 46
CID 11434124
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

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione?
The IUPAC name of 1-(cyclopropylmethyl)-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione (CID 22266751) is 1-(cyclopropylmethyl)-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 1-(cyclopropylmethyl)-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 1-(cyclopropylmethyl)-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione is O=c1[nH]c2nc(-c3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5)on4)c3)[nH]c2c(=O)n1CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione?
The InChIKey is IBGNDMUTTAHMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N7O3/c24-23(25,26)15-5-3-13(4-6-15)17-7-16(31-36-17)11-32-10-14(8-27-32)19-28-18-20(29-19)30-22(35)33(21(18)34)9-12-1-2-12/h3-8,10,12H,1-2,9,11H2,(H,28,29)(H,30,35).
What are the key properties of 1-(cyclopropylmethyl)-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione?
1-(cyclopropylmethyl)-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione has a molecular weight of 497.44 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-8-[1-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 22266751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).