(E)-N-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]but-2-enamide

C17H17N5O2 — CID 16804222

IUPAC(E)-N-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]but-2-enamide
SMILESC/C=C/C(=O)Nn1cnc2c(cnn2-c2ccc(C)c(C)c2)c1=O
InChIInChI=1S/C17H17N5O2/c1-4-5-15(23)20-21-10-18-16-14(17(21)24)9-19-22(16)13-7-6-11(2)12(3)8-13/h4-10H,1-3H3,(H,20,23)/b5-4+
InChIKeyVWVAHUQTFVDNSL-SNAWJCMRSA-N
MW323.36 g/mol
LogP1.85
Rot. Bonds3

About (E)-N-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]but-2-enamide

(E)-N-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]but-2-enamide (PubChem CID 16804222) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is (E)-N-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]but-2-enamide
PubChem CID16804222
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name(E)-N-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]but-2-enamide
SMILESC/C=C/C(=O)Nn1cnc2c(cnn2-c2ccc(C)c(C)c2)c1=O
InChIInChI=1S/C17H17N5O2/c1-4-5-15(23)20-21-10-18-16-14(17(21)24)9-19-22(16)13-7-6-11(2)12(3)8-13/h4-10H,1-3H3,(H,20,23)/b5-4+
InChIKeyVWVAHUQTFVDNSL-SNAWJCMRSA-N
XLogP1.85
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.85
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

N-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-2-ethoxyacetamide
CID 18586745
N-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]thiophene-2-carboxamide
CID 16804279
N-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-4-methoxybenzamide
CID 16804233
N-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-3-phenylprop-2-enamide
CID 71962451
N-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 42525032
N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 18586689
5-butyl-1-(3,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 7160477
N-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-2-(3-methylphenyl)acetamide
CID 16811181
N-cyclopropyl-2-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 1433574
2,5-dichloro-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide
CID 16804171
2,4-dichloro-N-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide
CID 16811162
2-bromo-N-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]benzamide
CID 16804165

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]but-2-enamide?
The IUPAC name of (E)-N-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]but-2-enamide (CID 16804222) is (E)-N-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]but-2-enamide?
The canonical SMILES for (E)-N-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]but-2-enamide is C/C=C/C(=O)Nn1cnc2c(cnn2-c2ccc(C)c(C)c2)c1=O.
What is the InChIKey of (E)-N-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]but-2-enamide?
The InChIKey is VWVAHUQTFVDNSL-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-4-5-15(23)20-21-10-18-16-14(17(21)24)9-19-22(16)13-7-6-11(2)12(3)8-13/h4-10H,1-3H3,(H,20,23)/b5-4+.
What are the key properties of (E)-N-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]but-2-enamide?
(E)-N-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]but-2-enamide has a molecular weight of 323.36 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(3,4-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]but-2-enamide is sourced from PubChem (CID 16804222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).