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

C18H18BrN5O2 — CID 42391042

IUPAC(Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]but-2-enamide
SMILESC/C=C\C(=O)NCCn1ncc2c(=O)n(Cc3ccc(Br)cc3)cnc21
InChIInChI=1S/C18H18BrN5O2/c1-2-3-16(25)20-8-9-24-17-15(10-22-24)18(26)23(12-21-17)11-13-4-6-14(19)7-5-13/h2-7,10,12H,8-9,11H2,1H3,(H,20,25)/b3-2-
InChIKeyBLCSHZUNXYWLQY-IHWYPQMZSA-N
MW416.28 g/mol
LogP2.10
Rot. Bonds6

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

(Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]but-2-enamide (PubChem CID 42391042) has the molecular formula C18H18BrN5O2 and a molecular weight of 416.28 g/mol. Its IUPAC name is (Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]but-2-enamide
PubChem CID42391042
Molecular FormulaC18H18BrN5O2
Molecular Weight416.28 g/mol
Exact Mass415.06
IUPAC Name(Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]but-2-enamide
SMILESC/C=C\C(=O)NCCn1ncc2c(=O)n(Cc3ccc(Br)cc3)cnc21
InChIInChI=1S/C18H18BrN5O2/c1-2-3-16(25)20-8-9-24-17-15(10-22-24)18(26)23(12-21-17)11-13-4-6-14(19)7-5-13/h2-7,10,12H,8-9,11H2,1H3,(H,20,25)/b3-2-
InChIKeyBLCSHZUNXYWLQY-IHWYPQMZSA-N
XLogP2.10
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 52.10
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]-3-phenylprop-2-enamide
CID 42391081
N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 42391097
ethyl 5-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethylamino]-5-oxopentanoate
CID 42391117
N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]naphthalene-1-carboxamide
CID 42391079
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-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 40908463
2,2-dimethyl-N-[2-[5-[(4-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]propanamide
CID 40908390
N-[2-[5-[(4-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 41232246
N-[2-[5-[(4-fluorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-propylpentanamide
CID 42391400
2-(4-chlorophenyl)-N-[2-[5-[(3-methylphenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 40908342
(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-benzyl-4-oxopyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclopropanecarboxamide
CID 41231661

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]but-2-enamide?
The IUPAC name of (Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]but-2-enamide (CID 42391042) is (Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]but-2-enamide.
What is the SMILES notation for (Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]but-2-enamide?
The canonical SMILES for (Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]but-2-enamide is C/C=C\C(=O)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]but-2-enamide?
The InChIKey is BLCSHZUNXYWLQY-IHWYPQMZSA-N. The full InChI is InChI=1S/C18H18BrN5O2/c1-2-3-16(25)20-8-9-24-17-15(10-22-24)18(26)23(12-21-17)11-13-4-6-14(19)7-5-13/h2-7,10,12H,8-9,11H2,1H3,(H,20,25)/b3-2-.
What are the key properties of (Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]but-2-enamide?
(Z)-N-[2-[5-[(4-bromophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]but-2-enamide has a molecular weight of 416.28 g/mol, XLogP of 2.10, 6 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]but-2-enamide is sourced from PubChem (CID 42391042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).