2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride

C16H19ClN6O3 — CID 57429672

IUPAC2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC(=O)Cl)c3)nc2n(CCC)c1=O
InChIInChI=1S/C16H19ClN6O3/c1-3-5-22-14-12(15(25)23(6-4-2)16(22)26)19-13(20-14)10-7-18-21(8-10)9-11(17)24/h7-8H,3-6,9H2,1-2H3,(H,19,20)
InChIKeyOUOOVZIKRLEGEJ-UHFFFAOYSA-N
MW378.82 g/mol
LogP1.34
Rot. Bonds7

About 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride

2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride (PubChem CID 57429672) has the molecular formula C16H19ClN6O3 and a molecular weight of 378.82 g/mol. Its IUPAC name is 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride.

Molecular Properties

Compound Name2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride
PubChem CID57429672
Molecular FormulaC16H19ClN6O3
Molecular Weight378.82 g/mol
Exact Mass378.12
IUPAC Name2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC(=O)Cl)c3)nc2n(CCC)c1=O
InChIInChI=1S/C16H19ClN6O3/c1-3-5-22-14-12(15(25)23(6-4-2)16(22)26)19-13(20-14)10-7-18-21(8-10)9-11(17)24/h7-8H,3-6,9H2,1-2H3,(H,19,20)
InChIKeyOUOOVZIKRLEGEJ-UHFFFAOYSA-N
XLogP1.34
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride?
The IUPAC name of 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride (CID 57429672) is 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride.
What is the SMILES notation for 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride?
The canonical SMILES for 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride is CCCn1c(=O)c2[nH]c(-c3cnn(CC(=O)Cl)c3)nc2n(CCC)c1=O.
What is the InChIKey of 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride?
The InChIKey is OUOOVZIKRLEGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN6O3/c1-3-5-22-14-12(15(25)23(6-4-2)16(22)26)19-13(20-14)10-7-18-21(8-10)9-11(17)24/h7-8H,3-6,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride?
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride has a molecular weight of 378.82 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride is sourced from PubChem (CID 57429672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).