5-propyl-7-(trifluoromethyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one

C22H17F6N7O — CID 155669475

IUPAC5-propyl-7-(trifluoromethyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n2cc(C(F)(F)F)nc12
InChIInChI=1S/C22H17F6N7O/c1-2-6-34-19(36)16-18(35-11-15(22(26,27)28)30-20(34)35)32-17(31-16)13-8-29-33(10-13)9-12-4-3-5-14(7-12)21(23,24)25/h3-5,7-8,10-11H,2,6,9H2,1H3,(H,31,32)
InChIKeyRLYUEWIWQONART-UHFFFAOYSA-N
MW509.41 g/mol
LogP4.73
Rot. Bonds5

About 5-propyl-7-(trifluoromethyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one

5-propyl-7-(trifluoromethyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one (PubChem CID 155669475) has the molecular formula C22H17F6N7O and a molecular weight of 509.41 g/mol. Its IUPAC name is 5-propyl-7-(trifluoromethyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one.

Molecular Properties

Compound Name5-propyl-7-(trifluoromethyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one
PubChem CID155669475
Molecular FormulaC22H17F6N7O
Molecular Weight509.41 g/mol
Exact Mass509.14
IUPAC Name5-propyl-7-(trifluoromethyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n2cc(C(F)(F)F)nc12
InChIInChI=1S/C22H17F6N7O/c1-2-6-34-19(36)16-18(35-11-15(22(26,27)28)30-20(34)35)32-17(31-16)13-8-29-33(10-13)9-12-4-3-5-14(7-12)21(23,24)25/h3-5,7-8,10-11H,2,6,9H2,1H3,(H,31,32)
InChIKeyRLYUEWIWQONART-UHFFFAOYSA-N
XLogP4.73
TPSA85.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.41
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-propyl-7-(trifluoromethyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one?
The IUPAC name of 5-propyl-7-(trifluoromethyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one (CID 155669475) is 5-propyl-7-(trifluoromethyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one.
What is the SMILES notation for 5-propyl-7-(trifluoromethyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one?
The canonical SMILES for 5-propyl-7-(trifluoromethyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one is CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n2cc(C(F)(F)F)nc12.
What is the InChIKey of 5-propyl-7-(trifluoromethyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one?
The InChIKey is RLYUEWIWQONART-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6N7O/c1-2-6-34-19(36)16-18(35-11-15(22(26,27)28)30-20(34)35)32-17(31-16)13-8-29-33(10-13)9-12-4-3-5-14(7-12)21(23,24)25/h3-5,7-8,10-11H,2,6,9H2,1H3,(H,31,32).
What are the key properties of 5-propyl-7-(trifluoromethyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one?
5-propyl-7-(trifluoromethyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one has a molecular weight of 509.41 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-7-(trifluoromethyl)-2-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3H-imidazo[2,1-b]purin-4-one is sourced from PubChem (CID 155669475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).