(Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide

C23H20BrN5O2 — CID 42391081

IUPAC(Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C\c1ccccc1)NCCn1ncc2c(=O)n(Cc3ccc(Br)cc3)cnc21
InChIInChI=1S/C23H20BrN5O2/c24-19-9-6-18(7-10-19)15-28-16-26-22-20(23(28)31)14-27-29(22)13-12-25-21(30)11-8-17-4-2-1-3-5-17/h1-11,14,16H,12-13,15H2,(H,25,30)/b11-8-
InChIKeyNVUZKVLRZXLMMQ-FLIBITNWSA-N
MW478.35 g/mol
LogP3.23
Rot. Bonds7

About (Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide

(Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide (PubChem CID 42391081) has the molecular formula C23H20BrN5O2 and a molecular weight of 478.35 g/mol. Its IUPAC name is (Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide
PubChem CID42391081
Molecular FormulaC23H20BrN5O2
Molecular Weight478.35 g/mol
Exact Mass477.08
IUPAC Name(Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C\c1ccccc1)NCCn1ncc2c(=O)n(Cc3ccc(Br)cc3)cnc21
InChIInChI=1S/C23H20BrN5O2/c24-19-9-6-18(7-10-19)15-28-16-26-22-20(23(28)31)14-27-29(22)13-12-25-21(30)11-8-17-4-2-1-3-5-17/h1-11,14,16H,12-13,15H2,(H,25,30)/b11-8-
InChIKeyNVUZKVLRZXLMMQ-FLIBITNWSA-N
XLogP3.23
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide
CID 42391079
(Z)-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 40908463
(Z)-3-(3,4-dimethoxyphenyl)-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
CID 42392007
N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 42391097
N-[2-[5-[(4-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 41232246
N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(3-methylphenoxy)acetamide
CID 42391090
(Z)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42391382
N-[2-(5-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclopropanecarboxamide
CID 41231661
N-[2-[5-[(4-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-phenylphenyl)acetamide
CID 41232649
N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 71962154
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[5-[(2-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
CID 97288890

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of (Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide (CID 42391081) is (Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide is O=C(/C=C\c1ccccc1)NCCn1ncc2c(=O)n(Cc3ccc(Br)cc3)cnc21.
What is the InChIKey of (Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide?
The InChIKey is NVUZKVLRZXLMMQ-FLIBITNWSA-N. The full InChI is InChI=1S/C23H20BrN5O2/c24-19-9-6-18(7-10-19)15-28-16-26-22-20(23(28)31)14-27-29(22)13-12-25-21(30)11-8-17-4-2-1-3-5-17/h1-11,14,16H,12-13,15H2,(H,25,30)/b11-8-.
What are the key properties of (Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide?
(Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 478.35 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 42391081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).