N-[3-(4-chlorophenyl)-5-(2-cyclopentylethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide

C25H24ClN5O2 — CID 46880795

IUPACN-[3-(4-chlorophenyl)-5-(2-cyclopentylethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
SMILESO=C(Nn1c(CCC2CCCC2)nc2c(-c3ccc(Cl)cc3)n[nH]c2c1=O)c1ccccc1
InChIInChI=1S/C25H24ClN5O2/c26-19-13-11-17(12-14-19)21-22-23(29-28-21)25(33)31(30-24(32)18-8-2-1-3-9-18)20(27-22)15-10-16-6-4-5-7-16/h1-3,8-9,11-14,16H,4-7,10,15H2,(H,28,29)(H,30,32)
InChIKeyLKMXWVOMNGSEPQ-UHFFFAOYSA-N
MW461.95 g/mol
LogP4.95
Rot. Bonds6

About N-[3-(4-chlorophenyl)-5-(2-cyclopentylethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide

N-[3-(4-chlorophenyl)-5-(2-cyclopentylethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide (PubChem CID 46880795) has the molecular formula C25H24ClN5O2 and a molecular weight of 461.95 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-5-(2-cyclopentylethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-5-(2-cyclopentylethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
PubChem CID46880795
Molecular FormulaC25H24ClN5O2
Molecular Weight461.95 g/mol
Exact Mass461.16
IUPAC NameN-[3-(4-chlorophenyl)-5-(2-cyclopentylethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
SMILESO=C(Nn1c(CCC2CCCC2)nc2c(-c3ccc(Cl)cc3)n[nH]c2c1=O)c1ccccc1
InChIInChI=1S/C25H24ClN5O2/c26-19-13-11-17(12-14-19)21-22-23(29-28-21)25(33)31(30-24(32)18-8-2-1-3-9-18)20(27-22)15-10-16-6-4-5-7-16/h1-3,8-9,11-14,16H,4-7,10,15H2,(H,28,29)(H,30,32)
InChIKeyLKMXWVOMNGSEPQ-UHFFFAOYSA-N
XLogP4.95
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-5-(2-cyclopentylethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
The IUPAC name of N-[3-(4-chlorophenyl)-5-(2-cyclopentylethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide (CID 46880795) is N-[3-(4-chlorophenyl)-5-(2-cyclopentylethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-5-(2-cyclopentylethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-5-(2-cyclopentylethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide is O=C(Nn1c(CCC2CCCC2)nc2c(-c3ccc(Cl)cc3)n[nH]c2c1=O)c1ccccc1.
What is the InChIKey of N-[3-(4-chlorophenyl)-5-(2-cyclopentylethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
The InChIKey is LKMXWVOMNGSEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2/c26-19-13-11-17(12-14-19)21-22-23(29-28-21)25(33)31(30-24(32)18-8-2-1-3-9-18)20(27-22)15-10-16-6-4-5-7-16/h1-3,8-9,11-14,16H,4-7,10,15H2,(H,28,29)(H,30,32).
What are the key properties of N-[3-(4-chlorophenyl)-5-(2-cyclopentylethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
N-[3-(4-chlorophenyl)-5-(2-cyclopentylethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide has a molecular weight of 461.95 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-5-(2-cyclopentylethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 46880795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).