2-[3,5-diethyl-1-[[4-(7H-purin-8-yl)phenyl]methyl]pyrazol-4-yl]acetic acid

C21H22N6O2 — CID 122197990

IUPAC2-[3,5-diethyl-1-[[4-(7H-purin-8-yl)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4ncncc4[nH]3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C21H22N6O2/c1-3-16-15(9-19(28)29)18(4-2)27(26-16)11-13-5-7-14(8-6-13)20-24-17-10-22-12-23-21(17)25-20/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,28,29)(H,22,23,24,25)
InChIKeyWRMNZBAXPOEQLB-UHFFFAOYSA-N
MW390.45 g/mol
LogP3.02
Rot. Bonds7

About 2-[3,5-diethyl-1-[[4-(7H-purin-8-yl)phenyl]methyl]pyrazol-4-yl]acetic acid

2-[3,5-diethyl-1-[[4-(7H-purin-8-yl)phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 122197990) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 2-[3,5-diethyl-1-[[4-(7H-purin-8-yl)phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-diethyl-1-[[4-(7H-purin-8-yl)phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID122197990
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name2-[3,5-diethyl-1-[[4-(7H-purin-8-yl)phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(-c3nc4ncncc4[nH]3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C21H22N6O2/c1-3-16-15(9-19(28)29)18(4-2)27(26-16)11-13-5-7-14(8-6-13)20-24-17-10-22-12-23-21(17)25-20/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,28,29)(H,22,23,24,25)
InChIKeyWRMNZBAXPOEQLB-UHFFFAOYSA-N
XLogP3.02
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-diethyl-1-[[4-(7H-purin-8-yl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-diethyl-1-[[4-(7H-purin-8-yl)phenyl]methyl]pyrazol-4-yl]acetic acid (CID 122197990) is 2-[3,5-diethyl-1-[[4-(7H-purin-8-yl)phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-diethyl-1-[[4-(7H-purin-8-yl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-diethyl-1-[[4-(7H-purin-8-yl)phenyl]methyl]pyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(-c3nc4ncncc4[nH]3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[3,5-diethyl-1-[[4-(7H-purin-8-yl)phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is WRMNZBAXPOEQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-3-16-15(9-19(28)29)18(4-2)27(26-16)11-13-5-7-14(8-6-13)20-24-17-10-22-12-23-21(17)25-20/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,28,29)(H,22,23,24,25).
What are the key properties of 2-[3,5-diethyl-1-[[4-(7H-purin-8-yl)phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-diethyl-1-[[4-(7H-purin-8-yl)phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 390.45 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-diethyl-1-[[4-(7H-purin-8-yl)phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 122197990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).