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

C23H22N6O4 — CID 57429611

IUPAC4-[3-[4-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccc(C(=O)O)cc4)c3)nc2n(CC)c1=O
InChIInChI=1S/C23H22N6O4/c1-3-11-29-21(30)18-20(28(4-2)23(29)33)26-19(25-18)17-13-24-27(14-17)12-5-6-15-7-9-16(10-8-15)22(31)32/h7-10,13-14H,3-4,11-12H2,1-2H3,(H,25,26)(H,31,32)
InChIKeyLKOJYPPWPWMHCL-UHFFFAOYSA-N
MW446.47 g/mol
LogP1.93
Rot. Bonds6

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

4-[3-[4-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid (PubChem CID 57429611) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 4-[3-[4-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid
PubChem CID57429611
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Name4-[3-[4-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccc(C(=O)O)cc4)c3)nc2n(CC)c1=O
InChIInChI=1S/C23H22N6O4/c1-3-11-29-21(30)18-20(28(4-2)23(29)33)26-19(25-18)17-13-24-27(14-17)12-5-6-15-7-9-16(10-8-15)22(31)32/h7-10,13-14H,3-4,11-12H2,1-2H3,(H,25,26)(H,31,32)
InChIKeyLKOJYPPWPWMHCL-UHFFFAOYSA-N
XLogP1.93
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4-[3-[4-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid?
The IUPAC name of 4-[3-[4-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid (CID 57429611) is 4-[3-[4-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid?
The canonical SMILES for 4-[3-[4-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid is CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccc(C(=O)O)cc4)c3)nc2n(CC)c1=O.
What is the InChIKey of 4-[3-[4-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid?
The InChIKey is LKOJYPPWPWMHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4/c1-3-11-29-21(30)18-20(28(4-2)23(29)33)26-19(25-18)17-13-24-27(14-17)12-5-6-15-7-9-16(10-8-15)22(31)32/h7-10,13-14H,3-4,11-12H2,1-2H3,(H,25,26)(H,31,32).
What are the key properties of 4-[3-[4-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid?
4-[3-[4-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid has a molecular weight of 446.47 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-ethyl-2,6-dioxo-1-propyl-7H-purin-8-yl)pyrazol-1-yl]prop-1-ynyl]benzoic acid is sourced from PubChem (CID 57429611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).