N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide

C25H20BrN5O2 — CID 42391079

IUPACN-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide
SMILESO=C(NCCn1ncc2c(=O)n(Cc3ccc(Br)cc3)cnc21)c1cccc2ccccc12
InChIInChI=1S/C25H20BrN5O2/c26-19-10-8-17(9-11-19)15-30-16-28-23-22(25(30)33)14-29-31(23)13-12-27-24(32)21-7-3-5-18-4-1-2-6-20(18)21/h1-11,14,16H,12-13,15H2,(H,27,32)
InChIKeyLBSWCBUWNXWCJF-UHFFFAOYSA-N
MW502.37 g/mol
LogP3.99
Rot. Bonds6

About N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide

N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide (PubChem CID 42391079) has the molecular formula C25H20BrN5O2 and a molecular weight of 502.37 g/mol. Its IUPAC name is N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide
PubChem CID42391079
Molecular FormulaC25H20BrN5O2
Molecular Weight502.37 g/mol
Exact Mass501.08
IUPAC NameN-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide
SMILESO=C(NCCn1ncc2c(=O)n(Cc3ccc(Br)cc3)cnc21)c1cccc2ccccc12
InChIInChI=1S/C25H20BrN5O2/c26-19-10-8-17(9-11-19)15-30-16-28-23-22(25(30)33)14-29-31(23)13-12-27-24(32)21-7-3-5-18-4-1-2-6-20(18)21/h1-11,14,16H,12-13,15H2,(H,27,32)
InChIKeyLBSWCBUWNXWCJF-UHFFFAOYSA-N
XLogP3.99
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908650
N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 42391097
(Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]but-2-enamide
CID 42391042
N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-naphthalen-1-ylacetamide
CID 42391494
(Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 42391081
2-(4-chlorophenyl)-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 40908716
2,3-dimethoxy-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908664
N-[2-[5-[(4-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 41232246
2-methoxy-N-[2-[5-(naphthalen-1-ylmethyl)-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 40908655
2-bromo-N-[2-[5-[(2-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 42391847
N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-methyl-3-nitrobenzamide
CID 41231826
N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-ethoxynaphthalene-1-carboxamide
CID 41231862

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide?
The IUPAC name of N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide (CID 42391079) is N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide is O=C(NCCn1ncc2c(=O)n(Cc3ccc(Br)cc3)cnc21)c1cccc2ccccc12.
What is the InChIKey of N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide?
The InChIKey is LBSWCBUWNXWCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN5O2/c26-19-10-8-17(9-11-19)15-30-16-28-23-22(25(30)33)14-29-31(23)13-12-27-24(32)21-7-3-5-18-4-1-2-6-20(18)21/h1-11,14,16H,12-13,15H2,(H,27,32).
What are the key properties of N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide?
N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide has a molecular weight of 502.37 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 42391079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).