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

C24H24ClN5O2 — CID 46864992

IUPACN-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide
SMILESCCCCCc1nc2c(-c3ccc(Cl)cc3)n[nH]c2c(=O)n1NC(=O)c1cccc(C)c1
InChIInChI=1S/C24H24ClN5O2/c1-3-4-5-9-19-26-21-20(16-10-12-18(25)13-11-16)27-28-22(21)24(32)30(19)29-23(31)17-8-6-7-15(2)14-17/h6-8,10-14H,3-5,9H2,1-2H3,(H,27,28)(H,29,31)
InChIKeyUAHRCHPBPLEMRS-UHFFFAOYSA-N
MW449.94 g/mol
LogP4.87
Rot. Bonds7

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

N-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide (PubChem CID 46864992) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide
PubChem CID46864992
Molecular FormulaC24H24ClN5O2
Molecular Weight449.94 g/mol
Exact Mass449.16
IUPAC NameN-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide
SMILESCCCCCc1nc2c(-c3ccc(Cl)cc3)n[nH]c2c(=O)n1NC(=O)c1cccc(C)c1
InChIInChI=1S/C24H24ClN5O2/c1-3-4-5-9-19-26-21-20(16-10-12-18(25)13-11-16)27-28-22(21)24(32)30(19)29-23(31)17-8-6-7-15(2)14-17/h6-8,10-14H,3-5,9H2,1-2H3,(H,27,28)(H,29,31)
InChIKeyUAHRCHPBPLEMRS-UHFFFAOYSA-N
XLogP4.87
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide?
The IUPAC name of N-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide (CID 46864992) is N-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide is CCCCCc1nc2c(-c3ccc(Cl)cc3)n[nH]c2c(=O)n1NC(=O)c1cccc(C)c1.
What is the InChIKey of N-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide?
The InChIKey is UAHRCHPBPLEMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c1-3-4-5-9-19-26-21-20(16-10-12-18(25)13-11-16)27-28-22(21)24(32)30(19)29-23(31)17-8-6-7-15(2)14-17/h6-8,10-14H,3-5,9H2,1-2H3,(H,27,28)(H,29,31).
What are the key properties of N-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide?
N-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide has a molecular weight of 449.94 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide is sourced from PubChem (CID 46864992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).