3-[3-[4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid

C21H18N6O4 — CID 57429621

IUPAC3-[3-[4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid
SMILESCCCn1c(=O)[nH]c2nc(-c3cnn(CC#Cc4cccc(C(=O)O)c4)c3)[nH]c2c1=O
InChIInChI=1S/C21H18N6O4/c1-2-8-27-19(28)16-18(25-21(27)31)24-17(23-16)15-11-22-26(12-15)9-4-6-13-5-3-7-14(10-13)20(29)30/h3,5,7,10-12H,2,8-9H2,1H3,(H,23,24)(H,25,31)(H,29,30)
InChIKeyDJXRISKJIQSWOW-UHFFFAOYSA-N
MW418.41 g/mol
LogP1.44
Rot. Bonds5

About 3-[3-[4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid

3-[3-[4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid (PubChem CID 57429621) has the molecular formula C21H18N6O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is 3-[3-[4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid
PubChem CID57429621
Molecular FormulaC21H18N6O4
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC Name3-[3-[4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid
SMILESCCCn1c(=O)[nH]c2nc(-c3cnn(CC#Cc4cccc(C(=O)O)c4)c3)[nH]c2c1=O
InChIInChI=1S/C21H18N6O4/c1-2-8-27-19(28)16-18(25-21(27)31)24-17(23-16)15-11-22-26(12-15)9-4-6-13-5-3-7-14(10-13)20(29)30/h3,5,7,10-12H,2,8-9H2,1H3,(H,23,24)(H,25,31)(H,29,30)
InChIKeyDJXRISKJIQSWOW-UHFFFAOYSA-N
XLogP1.44
TPSA138.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid?
The IUPAC name of 3-[3-[4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid (CID 57429621) is 3-[3-[4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid.
What is the SMILES notation for 3-[3-[4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid?
The canonical SMILES for 3-[3-[4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid is CCCn1c(=O)[nH]c2nc(-c3cnn(CC#Cc4cccc(C(=O)O)c4)c3)[nH]c2c1=O.
What is the InChIKey of 3-[3-[4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid?
The InChIKey is DJXRISKJIQSWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4/c1-2-8-27-19(28)16-18(25-21(27)31)24-17(23-16)15-11-22-26(12-15)9-4-6-13-5-3-7-14(10-13)20(29)30/h3,5,7,10-12H,2,8-9H2,1H3,(H,23,24)(H,25,31)(H,29,30).
What are the key properties of 3-[3-[4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid?
3-[3-[4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid has a molecular weight of 418.41 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid is sourced from PubChem (CID 57429621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).