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

C22H20ClN5O2 — CID 46864990

IUPACN-[5-butyl-3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
SMILESCCCCc1nc2c(-c3ccc(Cl)cc3)n[nH]c2c(=O)n1NC(=O)c1ccccc1
InChIInChI=1S/C22H20ClN5O2/c1-2-3-9-17-24-19-18(14-10-12-16(23)13-11-14)25-26-20(19)22(30)28(17)27-21(29)15-7-5-4-6-8-15/h4-8,10-13H,2-3,9H2,1H3,(H,25,26)(H,27,29)
InChIKeyDGDKYOSLJKLKKL-UHFFFAOYSA-N
MW421.89 g/mol
LogP4.17
Rot. Bonds6

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

N-[5-butyl-3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide (PubChem CID 46864990) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is N-[5-butyl-3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound NameN-[5-butyl-3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
PubChem CID46864990
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC NameN-[5-butyl-3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
SMILESCCCCc1nc2c(-c3ccc(Cl)cc3)n[nH]c2c(=O)n1NC(=O)c1ccccc1
InChIInChI=1S/C22H20ClN5O2/c1-2-3-9-17-24-19-18(14-10-12-16(23)13-11-14)25-26-20(19)22(30)28(17)27-21(29)15-7-5-4-6-8-15/h4-8,10-13H,2-3,9H2,1H3,(H,25,26)(H,27,29)
InChIKeyDGDKYOSLJKLKKL-UHFFFAOYSA-N
XLogP4.17
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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)-7-oxo-5-propyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
CID 46880755
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-[5-butyl-3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
The IUPAC name of N-[5-butyl-3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide (CID 46864990) is N-[5-butyl-3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide.
What is the SMILES notation for N-[5-butyl-3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
The canonical SMILES for N-[5-butyl-3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide is CCCCc1nc2c(-c3ccc(Cl)cc3)n[nH]c2c(=O)n1NC(=O)c1ccccc1.
What is the InChIKey of N-[5-butyl-3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
The InChIKey is DGDKYOSLJKLKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-2-3-9-17-24-19-18(14-10-12-16(23)13-11-14)25-26-20(19)22(30)28(17)27-21(29)15-7-5-4-6-8-15/h4-8,10-13H,2-3,9H2,1H3,(H,25,26)(H,27,29).
What are the key properties of N-[5-butyl-3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
N-[5-butyl-3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide has a molecular weight of 421.89 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-butyl-3-(4-chlorophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 46864990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).