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

C21H18ClN5O2 — CID 46880755

IUPACN-[3-(4-chlorophenyl)-7-oxo-5-propyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
SMILESCCCc1nc2c(-c3ccc(Cl)cc3)n[nH]c2c(=O)n1NC(=O)c1ccccc1
InChIInChI=1S/C21H18ClN5O2/c1-2-6-16-23-18-17(13-9-11-15(22)12-10-13)24-25-19(18)21(29)27(16)26-20(28)14-7-4-3-5-8-14/h3-5,7-12H,2,6H2,1H3,(H,24,25)(H,26,28)
InChIKeyYOJAREXVMBFMNZ-UHFFFAOYSA-N
MW407.86 g/mol
LogP3.78
Rot. Bonds5

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

N-[3-(4-chlorophenyl)-7-oxo-5-propyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide (PubChem CID 46880755) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-7-oxo-5-propyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-7-oxo-5-propyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
PubChem CID46880755
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC NameN-[3-(4-chlorophenyl)-7-oxo-5-propyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
SMILESCCCc1nc2c(-c3ccc(Cl)cc3)n[nH]c2c(=O)n1NC(=O)c1ccccc1
InChIInChI=1S/C21H18ClN5O2/c1-2-6-16-23-18-17(13-9-11-15(22)12-10-13)24-25-19(18)21(29)27(16)26-20(28)14-7-4-3-5-8-14/h3-5,7-12H,2,6H2,1H3,(H,24,25)(H,26,28)
InChIKeyYOJAREXVMBFMNZ-UHFFFAOYSA-N
XLogP3.78
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-butyl-3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
CID 46864990
5-(3-Chlorobenzyl)-3-isopropyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135418212
5-(4-Chloro-phenyl)-1,3-dimethyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135626422
N-[3-(4-chlorophenyl)-5-(cyclohexylmethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide
CID 46865210
[4-amino-3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(4-chloro-3,5-dimethylpyrazol-1-yl)methanone
CID 127032394
5-phenyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 136056127
3-(4-Chlorophenyl)-5-methyl-1,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 137226430
5-benzyl-3-isopropyl-1H-pyrazolo(4,3-d)pyrimidin-7(6H)-one
CID 135794611
5-(4-chlorophenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135832626
N-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
CID 46864991
N-[3-(4-chlorophenyl)-7-oxo-5-pentyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methylbenzamide
CID 46864992
N-[3-(4-chlorophenyl)-5-(2-cyclopentylethyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
CID 46880795

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-7-oxo-5-propyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
The IUPAC name of N-[3-(4-chlorophenyl)-7-oxo-5-propyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide (CID 46880755) is N-[3-(4-chlorophenyl)-7-oxo-5-propyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-7-oxo-5-propyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-7-oxo-5-propyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide is CCCc1nc2c(-c3ccc(Cl)cc3)n[nH]c2c(=O)n1NC(=O)c1ccccc1.
What is the InChIKey of N-[3-(4-chlorophenyl)-7-oxo-5-propyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
The InChIKey is YOJAREXVMBFMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c1-2-6-16-23-18-17(13-9-11-15(22)12-10-13)24-25-19(18)21(29)27(16)26-20(28)14-7-4-3-5-8-14/h3-5,7-12H,2,6H2,1H3,(H,24,25)(H,26,28).
What are the key properties of N-[3-(4-chlorophenyl)-7-oxo-5-propyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
N-[3-(4-chlorophenyl)-7-oxo-5-propyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide has a molecular weight of 407.86 g/mol, XLogP of 3.78, 5 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-propyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 46880755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).