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

C23H22ClN5O2 — CID 46864991

IUPACN-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
SMILESCCCCCc1nc2c(-c3ccc(Cl)cc3)n[nH]c2c(=O)n1NC(=O)c1ccccc1
InChIInChI=1S/C23H22ClN5O2/c1-2-3-5-10-18-25-20-19(15-11-13-17(24)14-12-15)26-27-21(20)23(31)29(18)28-22(30)16-8-6-4-7-9-16/h4,6-9,11-14H,2-3,5,10H2,1H3,(H,26,27)(H,28,30)
InChIKeyPBNRVEHSTJRXNZ-UHFFFAOYSA-N
MW435.92 g/mol
LogP4.56
Rot. Bonds7

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

N-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide (PubChem CID 46864991) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
PubChem CID46864991
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC NameN-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
SMILESCCCCCc1nc2c(-c3ccc(Cl)cc3)n[nH]c2c(=O)n1NC(=O)c1ccccc1
InChIInChI=1S/C23H22ClN5O2/c1-2-3-5-10-18-25-20-19(15-11-13-17(24)14-12-15)26-27-21(20)23(31)29(18)28-22(30)16-8-6-4-7-9-16/h4,6-9,11-14H,2-3,5,10H2,1H3,(H,26,27)(H,28,30)
InChIKeyPBNRVEHSTJRXNZ-UHFFFAOYSA-N
XLogP4.56
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 54.56
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]benzamide?
The IUPAC name of N-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide (CID 46864991) is N-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide is CCCCCc1nc2c(-c3ccc(Cl)cc3)n[nH]c2c(=O)n1NC(=O)c1ccccc1.
What is the InChIKey of N-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
The InChIKey is PBNRVEHSTJRXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-2-3-5-10-18-25-20-19(15-11-13-17(24)14-12-15)26-27-21(20)23(31)29(18)28-22(30)16-8-6-4-7-9-16/h4,6-9,11-14H,2-3,5,10H2,1H3,(H,26,27)(H,28,30).
What are the key properties of N-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
N-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide has a molecular weight of 435.92 g/mol, XLogP of 4.56, 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]benzamide is sourced from PubChem (CID 46864991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).