4-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide

C22H19ClN6O4 — CID 42391865

IUPAC4-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide
SMILESCc1ccccc1Cn1cnc2c(cnn2CCNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C22H19ClN6O4/c1-14-4-2-3-5-16(14)12-27-13-25-20-17(22(27)31)11-26-28(20)9-8-24-21(30)15-6-7-18(23)19(10-15)29(32)33/h2-7,10-11,13H,8-9,12H2,1H3,(H,24,30)
InChIKeyCMKNXFMXSVHCIU-UHFFFAOYSA-N
MW466.89 g/mol
LogP2.94
Rot. Bonds7

About 4-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide

4-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide (PubChem CID 42391865) has the molecular formula C22H19ClN6O4 and a molecular weight of 466.89 g/mol. Its IUPAC name is 4-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide
PubChem CID42391865
Molecular FormulaC22H19ClN6O4
Molecular Weight466.89 g/mol
Exact Mass466.12
IUPAC Name4-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide
SMILESCc1ccccc1Cn1cnc2c(cnn2CCNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C22H19ClN6O4/c1-14-4-2-3-5-16(14)12-27-13-25-20-17(22(27)31)11-26-28(20)9-8-24-21(30)15-6-7-18(23)19(10-15)29(32)33/h2-7,10-11,13H,8-9,12H2,1H3,(H,24,30)
InChIKeyCMKNXFMXSVHCIU-UHFFFAOYSA-N
XLogP2.94
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.89
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide
CID 42391864
5-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide
CID 42391863
N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide
CID 42391870
N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-4-methyl-3-nitrobenzamide
CID 42391455
3,4,5-triethoxy-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391840
2-(4-chlorophenyl)-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 42391895
2-bromo-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391847
N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide
CID 42391174
N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-methyl-3-nitrobenzamide
CID 41231826
N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methylsulfanylbenzamide
CID 42391931
5-chloro-N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide
CID 42391179
2-methyl-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908650

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide (CID 42391865) is 4-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide is Cc1ccccc1Cn1cnc2c(cnn2CCNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1=O.
What is the InChIKey of 4-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide?
The InChIKey is CMKNXFMXSVHCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O4/c1-14-4-2-3-5-16(14)12-27-13-25-20-17(22(27)31)11-26-28(20)9-8-24-21(30)15-6-7-18(23)19(10-15)29(32)33/h2-7,10-11,13H,8-9,12H2,1H3,(H,24,30).
What are the key properties of 4-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide?
4-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide has a molecular weight of 466.89 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 42391865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).