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

C22H19ClN6O4 — CID 42391864

IUPAC2-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide
SMILESCc1ccccc1Cn1cnc2c(cnn2CCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1=O
InChIInChI=1S/C22H19ClN6O4/c1-14-4-2-3-5-15(14)12-27-13-25-20-18(22(27)31)11-26-28(20)9-8-24-21(30)17-10-16(29(32)33)6-7-19(17)23/h2-7,10-11,13H,8-9,12H2,1H3,(H,24,30)
InChIKeyNDMMDDIVGVFOSM-UHFFFAOYSA-N
MW466.89 g/mol
LogP2.94
Rot. Bonds7

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

2-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide (PubChem CID 42391864) has the molecular formula C22H19ClN6O4 and a molecular weight of 466.89 g/mol. Its IUPAC name is 2-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide
PubChem CID42391864
Molecular FormulaC22H19ClN6O4
Molecular Weight466.89 g/mol
Exact Mass466.12
IUPAC Name2-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide
SMILESCc1ccccc1Cn1cnc2c(cnn2CCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1=O
InChIInChI=1S/C22H19ClN6O4/c1-14-4-2-3-5-15(14)12-27-13-25-20-18(22(27)31)11-26-28(20)9-8-24-21(30)17-10-16(29(32)33)6-7-19(17)23/h2-7,10-11,13H,8-9,12H2,1H3,(H,24,30)
InChIKeyNDMMDDIVGVFOSM-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

4-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-nitrobenzamide
CID 42391865
5-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide
CID 42391863
2-bromo-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391847
2,4-dichloro-N-[2-[5-[(4-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391722
2-(4-chlorophenyl)-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 42391895
N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-methylsulfanylbenzamide
CID 42391931
N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-2-carboxamide
CID 42391870
2-methyl-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908650
3,4,5-triethoxy-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391840
4-nitro-N-[2-[5-[(3-nitrophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391597
N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-methyl-3-nitrobenzamide
CID 41231826
3,3-dimethyl-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]butanamide
CID 42391806

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide (CID 42391864) is 2-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide is Cc1ccccc1Cn1cnc2c(cnn2CCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1=O.
What is the InChIKey of 2-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide?
The InChIKey is NDMMDDIVGVFOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O4/c1-14-4-2-3-5-15(14)12-27-13-25-20-18(22(27)31)11-26-28(20)9-8-24-21(30)17-10-16(29(32)33)6-7-19(17)23/h2-7,10-11,13H,8-9,12H2,1H3,(H,24,30).
What are the key properties of 2-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide?
2-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-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 2-chloro-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-5-nitrobenzamide is sourced from PubChem (CID 42391864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).